Details of the Drug

General Information of Drug (ID: DMPIM9L)

• Drug Name: PMID28870136-Compound-48
• Affected Organisms: Humans and other mammals
• Drug Type: Small molecular drug
• #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
  UNII: 0I55128JYK
  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 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

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]

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