Details of the Drug

General Information of Drug (ID: DMPIM9L)

Drug Name
PMID28870136-Compound-48
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 180.16
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [1]
Clearance
The drug present in the plasma can be removed from the body at the rate of 0.86 mL/min/kg [2]
Elimination
18% of drug is excreted from urine in the unchanged form [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 7.2 hours [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 48.12191 micromolar/kg/day [3]
Unbound Fraction
The unbound fraction of drug in plasma is 0.61% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.51 L/kg [2]
Water Solubility
The ability of drug to dissolve in water is measured as 8.3 mg/mL [1]
Chemical Identifiers
Formula
C7H8N4O2
IUPAC Name
1,3-dimethyl-7H-purine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2153
ChEBI ID
CHEBI:28177
CAS Number
58-55-9
DrugBank ID
DB00277
TTD ID
D0DF2M
ACDINA ID
D00670

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ecto-5'-nucleotidase (CD73) TTK0O6Y 5NTD_HUMAN Inhibitor [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5'-3' exonuclease PLD3 (PLD3) OTL07SP2 PLD3_HUMAN Gene/Protein Processing [5]
5'-AMP-activated protein kinase catalytic subunit alpha-1 (PRKAA1) OT7TNF0L AAPK1_HUMAN Gene/Protein Processing [6]
5-azacytidine-induced protein 2 (AZI2) OT61Q7Q8 AZI2_HUMAN Gene/Protein Processing [6]
5-methylcytosine rRNA methyltransferase NSUN4 (NSUN4) OTY6O37Z NSUN4_HUMAN Gene/Protein Processing [6]
Actin-related protein 2 (ACTR2) OT3C8U5T ARP2_HUMAN Gene/Protein Processing [5]
Actin-related protein 3 (ACTR3) OT05LJSH ARP3_HUMAN Gene/Protein Processing [5]
Adenosine deaminase domain-containing protein 1 (ADAD1) OTXRDF3Z ADAD1_HUMAN Gene/Protein Processing [6]
Allergin-1 (MILR1) OT0O30C7 MILR1_HUMAN Gene/Protein Processing [6]
Alpha-1-antitrypsin (SERPINA1) OTACYW9J A1AT_HUMAN Drug Response [7]
Angiotensin-converting enzyme 2 (ACE2) OTTRZGU7 ACE2_HUMAN Gene/Protein Processing [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Ecto-5'-nucleotidase (CD73) DTT NT5E 9.56E-01 0.33 0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from PMID28870136-Compound-48 (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Metreleptin DM1NOEK Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Metreleptin mediated inhibition of CYP450 enzyme. Acute diabete complication [5A2Y] [9]
Emapalumab DMZG5WL Moderate Altered metabolism of PMID28870136-Compound-48 due to Emapalumab alters the formation of CYP450 enzymes. Adaptive immunity immunodeficiency [4A01] [10]
Tacrine DM51FY6 Moderate Increased plasma concentrations of PMID28870136-Compound-48 and Tacrine due to competitive inhibition of the same metabolic pathway. Alzheimer disease [8A20] [11]
Siltuximab DMGEATB Moderate Altered metabolism of PMID28870136-Compound-48 due to Siltuximab alters the formation of CYP450 enzymes. Anemia [3A00-3A9Z] [10]
Methylphenobarbital DMDSWAG Moderate Increased metabolism of PMID28870136-Compound-48 caused by Methylphenobarbital mediated induction of CYP450 enzyme. Anxiety disorder [6B00-6B0Z] [12]
Voriconazole DMAOL2S Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Voriconazole mediated inhibition of CYP450 enzyme. Aspergillosis [1F20] [13]
Zileuton DMVRIC2 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Zileuton mediated inhibition of CYP450 enzyme. Asthma [CA23] [14]
Obeticholic acid DM3Q1SM Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Obeticholic acid mediated inhibition of CYP450 enzyme. Autoimmune liver disease [DB96] [15]
Ofloxacin DM0VQN3 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Ofloxacin mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [16]
Ciprofloxacin XR DM2NLS9 Major Decreased metabolism of PMID28870136-Compound-48 caused by Ciprofloxacin XR mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [17]
Clarithromycin DM4M1SG Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Clarithromycin mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [18]
Norfloxacin DMIZ6W2 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Norfloxacin mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [16]
Oxytetracycline DMOVH1M Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Oxytetracycline mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [19]
Troleandomycin DMUZNIG Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Troleandomycin mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [18]
Minocycline DMVN5OH Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Minocycline mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [19]
Tetracycline DMZA017 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Tetracycline mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [19]
Estradiol DMUNTE3 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Estradiol. Breast cancer [2C60-2C6Y] [20]
Grepafloxacin DMGLX0T Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Grepafloxacin mediated inhibition of CYP450 enzyme. Bronchitis [CA20] [21]
Demeclocycline DMZEPFJ Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Demeclocycline mediated inhibition of CYP450 enzyme. Bronchitis [CA20] [19]
Secobarbital DM14RF5 Moderate Increased metabolism of PMID28870136-Compound-48 caused by Secobarbital mediated induction of CYP450 enzyme. Chronic insomnia [7A00] [12]
Drospirenone DM1A9W3 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Drospirenone. Contraceptive management [QA21] [20]
Levonorgestrel DM1DP7T Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Levonorgestrel. Contraceptive management [QA21] [20]
Etonogestrel DMKA8J4 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Etonogestrel. Contraceptive management [QA21] [20]
Methohexital DM7YMIT Moderate Increased metabolism of PMID28870136-Compound-48 caused by Methohexital mediated induction of CYP450 enzyme. Corneal disease [9A76-9A78] [12]
Thiopental DMGP8AX Moderate Increased metabolism of PMID28870136-Compound-48 caused by Thiopental mediated induction of CYP450 enzyme. Corneal disease [9A76-9A78] [12]
Ropivacaine DMSPJG2 Minor Increased plasma concentrations of PMID28870136-Compound-48 and Ropivacaine due to competitive inhibition of the same metabolic pathway. Corneal disease [9A76-9A78] [10]
Mycophenolic acid DMRBMAU Minor Increased plasma concentration of PMID28870136-Compound-48 and Mycophenolic acid due to competitive binding of plasma proteins. Crohn disease [DD70] [22]
Osilodrostat DMIJC9X Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Osilodrostat mediated inhibition of CYP450 enzyme. Cushing syndrome [5A70] [23]
Aminoglutethimide DMWFHMZ Moderate Increased metabolism of PMID28870136-Compound-48 caused by Aminoglutethimide mediated induction of CYP450 enzyme. Cushing syndrome [5A70] [24]
Nefazodone DM4ZS8M Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Nefazodone mediated inhibition of CYP450 enzyme. Depression [6A70-6A7Z] [25]
Primidone DM0WX6I Moderate Increased metabolism of PMID28870136-Compound-48 caused by Primidone mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [12]
Mephenytoin DM5UGDK Moderate Increased metabolism of PMID28870136-Compound-48 caused by Mephenytoin mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [26]
Stiripentol DMMSDOY Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Stiripentol mediated inhibition of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [27]
Fosphenytoin DMOX3LB Moderate Increased metabolism of PMID28870136-Compound-48 caused by Fosphenytoin mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [26]
Ethotoin DMXWOCP Moderate Increased metabolism of PMID28870136-Compound-48 caused by Ethotoin mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [26]
Phenobarbital DMXZOCG Moderate Increased metabolism of PMID28870136-Compound-48 caused by Phenobarbital mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [12]
Carbamazepine DMZOLBI Moderate Increased metabolism of PMID28870136-Compound-48 caused by Carbamazepine mediated induction of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [28]
Cannabidiol DM0659E Moderate Increased metabolism of PMID28870136-Compound-48 caused by Cannabidiol mediated induction of CYP450 enzyme. Epileptic encephalopathy [8A62] [13]
Ketoconazole DMPZI3Q Minor Altered absorption of PMID28870136-Compound-48 caused by Ketoconazole. Fungal infection [1F29-1F2F] [29]
Nizatidine DMGFV3Z Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Nizatidine mediated inhibition of CYP450 enzyme. Gastro-oesophageal reflux disease [DA22] [30]
Cimetidine DMH61ZB Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Cimetidine mediated inhibition of CYP450 enzyme. Gastro-oesophageal reflux disease [DA22] [30]
Isoniazid DM5JVS3 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Isoniazid mediated inhibition of CYP450 enzyme. HIV-infected patients with tuberculosis [1B10-1B14] [31]
Rifampin DMA8J1G Moderate Increased metabolism of PMID28870136-Compound-48 caused by Rifampin mediated induction of CYP450 enzyme. HIV-infected patients with tuberculosis [1B10-1B14] [31]
Ritonavir DMU764S Moderate Increased metabolism of PMID28870136-Compound-48 caused by Ritonavir mediated induction of CYP450 enzyme. Human immunodeficiency virus disease [1C60-1C62] [32]
Teriflunomide DMQ2FKJ Moderate Increased metabolism of PMID28870136-Compound-48 caused by Teriflunomide mediated induction of CYP450 enzyme. Hyper-lipoproteinaemia [5C80] [13]
Verapamil DMA7PEW Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Verapamil mediated inhibition of CYP450 enzyme. Hypertension [BA00-BA04] [33]
Diltiazem DMAI7ZV Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Diltiazem mediated inhibition of CYP450 enzyme. Hypertension [BA00-BA04] [33]
Felodipine DMOSW35 Minor Altered absorption of PMID28870136-Compound-48 caused by Felodipine. Hypertension [BA00-BA04] [34]
Givosiran DM5PFIJ Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Givosiran mediated inhibition of CYP450 enzyme. Inborn porphyrin/heme metabolism error [5C58] [35]
Febuxostat DMDEXQ0 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Febuxostat mediated inhibition of non-CYP450 enzyme. Inborn purine/pyrimidine/nucleotide metabolism error [5C55] [36]
Amobarbital DM0GQ8N Moderate Increased metabolism of PMID28870136-Compound-48 caused by Amobarbital mediated induction of CYP450 enzyme. Insomnia [7A00-7A0Z] [12]
Pentobarbital DMFNH7L Moderate Increased metabolism of PMID28870136-Compound-48 caused by Pentobarbital mediated induction of CYP450 enzyme. Insomnia [7A00-7A0Z] [12]
Polyethylene glycol DM4I1JP Moderate Increased risk of lowers seizure threshold by the combination of PMID28870136-Compound-48 and Polyethylene glycol. Irritable bowel syndrome [DD91] [37]
Methotrexate DM2TEOL Moderate Decreased renal excretion of PMID28870136-Compound-48 caused by Methotrexate. Leukaemia [2A60-2B33] [38]
Ceritinib DMB920Z Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Ceritinib mediated inhibition of CYP450 enzyme. Lung cancer [2C25] [13]
Osimertinib DMRJLAT Moderate Increased metabolism of PMID28870136-Compound-48 caused by Osimertinib mediated induction of CYP450 enzyme. Lung cancer [2C25] [39]
Capmatinib DMYCXKL Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Capmatinib mediated inhibition of CYP450 enzyme. Lung cancer [2C25] [40]
Blinatumomab DMGECIJ Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Blinatumomab mediated inhibition of CYP450 enzyme. Mature B-cell lymphoma [2A85] [41]
Vemurafenib DM62UG5 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Vemurafenib mediated inhibition of CYP450 enzyme. Melanoma [2C30] [42]
Ethinyl estradiol DMODJ40 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Ethinyl estradiol. Menopausal disorder [GA30] [20]
Exjade DMHPRWG Major Decreased metabolism of PMID28870136-Compound-48 caused by Exjade mediated inhibition of CYP450 enzyme. Mineral absorption/transport disorder [5C64] [43]
Riluzole DMECBWN Minor Decreased metabolism of PMID28870136-Compound-48 caused by Riluzole mediated inhibition of CYP450 enzyme. Motor neuron disease [8B60] [44]
Bupropion DM5PCS7 Major Increased risk of lowers seizure threshold by the combination of PMID28870136-Compound-48 and Bupropion. Nicotine use disorder [6C4A] [45]
Rofecoxib DM3P5DA Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Rofecoxib mediated inhibition of CYP450 enzyme. Osteoarthritis [FA00-FA05] [46]
Olaparib DM8QB1D Moderate Increased metabolism of PMID28870136-Compound-48 caused by Olaparib mediated induction of CYP450 enzyme. Ovarian cancer [2C73] [13]
Rucaparib DM9PVX8 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Rucaparib mediated inhibition of CYP450 enzyme. Ovarian cancer [2C73] [47]
Thiabendazole DM7YCK3 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Thiabendazole. Parasitic worm infestation [1F90] [48]
Abametapir DM2RX0I Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Abametapir mediated inhibition of CYP450 enzyme. Pediculosis [1G00] [49]
Lindane DMB8CNL Moderate Increased risk of lowers seizure threshold by the combination of PMID28870136-Compound-48 and Lindane. Pediculosis [1G00] [50]
Ranitidine DM0GUSX Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Ranitidine mediated inhibition of CYP450 enzyme. Peptic ulcer [DA61] [30]
Famotidine DMRL3AB Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Famotidine mediated inhibition of CYP450 enzyme. Peptic ulcer [DA61] [30]
Lefamulin DME6G97 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Lefamulin mediated inhibition of CYP450 enzyme. Pneumonia [CA40] [51]
Flutamide DMK0O7U Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Flutamide mediated inhibition of CYP450 enzyme. Prostate cancer [2C82] [13]
Ustekinumab DMHTYK3 Moderate Altered metabolism of PMID28870136-Compound-48 due to Ustekinumab alters the formation of CYP450 enzymes. Psoriasis [EA90] [10]
Ixekizumab DMXW92T Moderate Altered metabolism of PMID28870136-Compound-48 due to Ixekizumab alters the formation of CYP450 enzymes. Psoriasis [EA90] [10]
Temsirolimus DMS104F Moderate Increased plasma concentrations of PMID28870136-Compound-48 and Temsirolimus due to competitive inhibition of the same metabolic pathway. Renal cell carcinoma [2C90] [52]
Tocilizumab DM7J6OR Moderate Altered metabolism of PMID28870136-Compound-48 due to Tocilizumab alters the formation of CYP450 enzymes. Rheumatoid arthritis [FA20] [10]
Canakinumab DM8HLO5 Moderate Altered metabolism of PMID28870136-Compound-48 due to Canakinumab alters the formation of CYP450 enzymes. Rheumatoid arthritis [FA20] [10]
Rilonacept DMGLUQS Moderate Altered metabolism of PMID28870136-Compound-48 due to Rilonacept alters the formation of CYP450 enzymes. Rheumatoid arthritis [FA20] [10]
Golimumab DMHZV7X Moderate Altered metabolism of PMID28870136-Compound-48 due to Golimumab alters the formation of CYP450 enzymes. Rheumatoid arthritis [FA20] [10]
Sarilumab DMOGNXY Moderate Altered metabolism of PMID28870136-Compound-48 due to Sarilumab alters the formation of CYP450 enzymes. Rheumatoid arthritis [FA20] [10]
Larotrectinib DM26CQR Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Larotrectinib mediated inhibition of CYP450 enzyme. Solid tumour/cancer [2A00-2F9Z] [13]
Norethindrone DMTY169 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Norethindrone. Solid tumour/cancer [2A00-2F9Z] [20]
Disulfiram DMCL2OK Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Disulfiram mediated inhibition of CYP450 enzyme. Substance abuse [6C40] [53]
Fostamatinib DM6AUHV Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Fostamatinib mediated inhibition of CYP450 enzyme. Thrombocytopenia [3B64] [54]
Sirolimus DMGW1ID Moderate Increased plasma concentrations of PMID28870136-Compound-48 and Sirolimus due to competitive inhibition of the same metabolic pathway. Transplant rejection [NE84] [52]
Mycophenolate mofetil DMPQAGE Minor Increased plasma concentration of PMID28870136-Compound-48 and Mycophenolate mofetil due to competitive binding of plasma proteins. Transplant rejection [NE84] [22]
Tacrolimus DMZ7XNQ Moderate Increased plasma concentrations of PMID28870136-Compound-48 and Tacrolimus due to competitive inhibition of the same metabolic pathway. Transplant rejection [NE84] [52]
Cinoxacin DM4EWNS Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Cinoxacin mediated inhibition of CYP450 enzyme. Urinary tract infection [GC08] [16]
Nalidixic acid DMRM0JV Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Nalidixic acid mediated inhibition of CYP450 enzyme. Urinary tract infection [GC08] [16]
Enoxacin DMYTE6L Major Decreased metabolism of PMID28870136-Compound-48 caused by Enoxacin mediated inhibition of CYP450 enzyme. Urinary tract infection [GC08] [55]
Disopyramide DM5SYZP Moderate Increased plasma concentrations of PMID28870136-Compound-48 and Disopyramide due to competitive inhibition of the same metabolic pathway. Ventricular tachyarrhythmia [BC71] [56]
Mexiletine DMCTE9R Major Decreased metabolism of PMID28870136-Compound-48 caused by Mexiletine mediated inhibition of CYP450 enzyme. Ventricular tachyarrhythmia [BC71] [57]
Amiodarone DMUTEX3 Moderate Decreased metabolism of PMID28870136-Compound-48 caused by Amiodarone mediated inhibition of CYP450 enzyme. Ventricular tachyarrhythmia [BC71] [58]
⏷ Show the Full List of 94 DDI Information of This Drug

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