Details of the Drug

General Information of Drug (ID: DMTUC9E)

• Drug Name: PMID28870136-Compound-49
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 278.31
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• ADMET Property:
  Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 193-1229 mcgh/L [1]
  Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 272-1607 mcg/L [1]
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 0.29-0.41 h [1]
  Bioavailability: The bioavailability of drug is 20-30% [1]
  Clearance: The clearance of drug is 3.62 +/- 0.75 L/h/kg in healthy subjects [2]
  Elimination: Smaller amounts of M4 are recovered, while M1 and the parent compound account for less than 1% of the recovered dose [3]
  Half-life: The concentration or amount of drug in body reduced by one-half in 0.39 - 0.84 hours [3]
  Metabolism: The drug is metabolized via the hepatic [4]
  Vd: The volume of distribution (Vd) of drug is 4.15 +/- 0.85 L [2]
• Chemical Identifiers:
  Formula: C13H18N4O3
  IUPAC Name: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
  Canonical SMILES: CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
  InChI: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
  InChIKey: BYPFEZZEUUWMEJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4740
  ChEBI ID: CHEBI:7986
  CAS Number: 6493-05-6
  DrugBank ID: DB00806
  TTD ID: D03XTA
  ACDINA ID: D00517

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	[5]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[6]
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[7]
C-C motif chemokine 2 (CCL2)	OTAD2HEL	CCL2_HUMAN	Protein Interaction/Cellular Processes	[8]
C-reactive protein (CRP)	OT0RFT8F	CRP_HUMAN	Gene/Protein Processing	[9]
CASP8 and FADD-like apoptosis regulator (CFLAR)	OTX14BAS	CFLAR_HUMAN	Gene/Protein Processing	[7]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[7]
Cytochrome c (CYCS)	OTBFALJD	CYC_HUMAN	Protein Interaction/Cellular Processes	[7]
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[10]
Growth arrest and DNA damage-inducible protein GADD45 alpha (GADD45A)	OTDRV63V	GA45A_HUMAN	Gene/Protein Processing	[7]
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[11]

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-49 (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Repaglinide	DM5SXUV	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Repaglinide.	Acute diabete complication [5A2Y]	[12]
Glibenclamide	DM8JXPZ	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Glibenclamide.	Acute diabete complication [5A2Y]	[12]
Tolazamide	DMIHRNA	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Tolazamide.	Acute diabete complication [5A2Y]	[12]
Insulin-glulisine	DMQI0FU	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Insulin-glulisine.	Acute diabete complication [5A2Y]	[12]
Insulin-aspart	DMX7V28	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Insulin-aspart.	Acute diabete complication [5A2Y]	[13]
Glipizide	DMZA5PQ	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Glipizide.	Acute diabete complication [5A2Y]	[12]
Cilostazol	DMZMSCT	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Cilostazol.	Arterial occlusive disease [BD40]	[14]
Obeticholic acid	DM3Q1SM	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Obeticholic acid mediated inhibition of CYP450 enzyme.	Autoimmune liver disease [DB96]	[15]
Phenylbutazone	DMAYL0T	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Phenylbutazone.	Chronic pain [MG30]	[14]
Ketoprofen	DMRKXPT	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Ketoprofen.	Chronic pain [MG30]	[14]
Anisindione	DM2C48U	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Anisindione.	Coagulation defect [3B10]	[14]
Ardeparin	DMYRX8B	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Ardeparin.	Coronary thrombosis [BA43]	[14]
Osilodrostat	DMIJC9X	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Osilodrostat mediated inhibition of CYP450 enzyme.	Cushing syndrome [5A70]	[15]
Danaparoid	DM6CLBN	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Danaparoid.	Deep vein thrombosis [BD71]	[14]
Rivaroxaban	DMQMBZ1	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Rivaroxaban.	Deep vein thrombosis [BD71]	[14]
Stiripentol	DMMSDOY	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Stiripentol mediated inhibition of CYP450 enzyme.	Epilepsy/seizure [8A61-8A6Z]	[15]
Tazemetostat	DMWP1BH	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Tazemetostat.	Follicular lymphoma [2A80]	[14]
Teriflunomide	DMQ2FKJ	Moderate	Increased metabolism of PMID28870136-Compound-49 caused by Teriflunomide mediated induction of CYP450 enzyme.	Hyper-lipoproteinaemia [5C80]	[16]
Dipyridamole	DMXY30O	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Dipyridamole.	Hypertension [BA00-BA04]	[14]
Givosiran	DM5PFIJ	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Givosiran mediated inhibition of CYP450 enzyme.	Inborn porphyrin/heme metabolism error [5C58]	[15]
Meclofenamic acid	DM05FXR	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Meclofenamic acid.	Inflammatory spondyloarthritis [FA92]	[14]
Capmatinib	DMYCXKL	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Capmatinib mediated inhibition of CYP450 enzyme.	Lung cancer [2C25]	[15]
Acalabrutinib	DM7GCVW	Major	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Acalabrutinib.	Mature B-cell lymphoma [2A85]	[17]
Vemurafenib	DM62UG5	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Vemurafenib mediated inhibition of CYP450 enzyme.	Melanoma [2C30]	[15]
Exjade	DMHPRWG	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Exjade mediated inhibition of CYP450 enzyme.	Mineral absorption/transport disorder [5C64]	[15]
Fedratinib	DM4ZBK6	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Fedratinib.	Myeloproliferative neoplasm [2A20]	[14]
Prasugrel	DM7MT6E	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Prasugrel.	Myocardial infarction [BA41-BA43]	[14]
Vorapaxar	DMA16BR	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Vorapaxar.	Myocardial infarction [BA41-BA43]	[14]
Rucaparib	DM9PVX8	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Rucaparib mediated inhibition of CYP450 enzyme.	Ovarian cancer [2C73]	[15]
MK-4827	DMLYGH4	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and MK-4827.	Ovarian cancer [2C73]	[18]
Aspirin	DM672AH	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Aspirin.	Pain [MG30-MG3Z]	[14]
Diflunisal	DM7EN8I	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Diflunisal.	Pain [MG30-MG3Z]	[14]
Ibuprofen	DM8VCBE	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Ibuprofen.	Pain [MG30-MG3Z]	[14]
Abametapir	DM2RX0I	Moderate	Decreased metabolism of PMID28870136-Compound-49 caused by Abametapir mediated inhibition of CYP450 enzyme.	Pediculosis [1G00]	[19]
Bromfenac	DMKB79O	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Bromfenac.	Postoperative inflammation [1A00-CA43]	[14]
Epoprostenol	DMUTYR2	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Epoprostenol.	Pulmonary hypertension [BB01]	[20]
Iloprost	DMVPZBE	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Iloprost.	Pulmonary hypertension [BB01]	[20]
Meloxicam	DM2AR7L	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Meloxicam.	Rheumatoid arthritis [FA20]	[14]
Oxaprozin	DM9UB0P	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Oxaprozin.	Rheumatoid arthritis [FA20]	[14]
Apixaban	DM89JLN	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Apixaban.	Thrombosis [DB61-GB90]	[14]
Cangrelor	DM8JRH0	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Cangrelor.	Thrombosis [DB61-GB90]	[14]
Brilinta	DMBR01X	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Brilinta.	Thrombosis [DB61-GB90]	[14]
Tolbutamide	DM02AWV	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Tolbutamide.	Type 2 diabetes mellitus [5A11]	[12]
Insulin-detemir	DMOA4VW	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Insulin-detemir.	Type-1/2 diabete [5A10-5A11]	[12]
Insulin degludec	DMPL395	Moderate	Increased risk of hypoglycemia by the combination of PMID28870136-Compound-49 and Insulin degludec.	Type-1/2 diabete [5A10-5A11]	[12]
Betrixaban	DM2C4RF	Moderate	Increased risk of bleeding by the combination of PMID28870136-Compound-49 and Betrixaban.	Venous thromboembolism [BD72]	[14]

References

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