Details of the Drug

General Information of Drug (ID: DMQY873)

• Drug Name: Pentifylline
• Synonyms: Pentifilina [INN-Spanish]; Pentifyllin; Pentifylline; Pentifylline [INN:BAN:DCF]; Pentifyllinum [INN-Latin]; Cosadon; Cosaldon; Hexyltheobromine; MBM1C4K26S; SK 7 (Pharmaceutical); Theobromine, 1-hexyl-; 1-Hexyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 1-Hexyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione; 1-Hexyl-3,7-dimethylxanthine; 1-Hexyltheobromine; 1-n-hexyltheobromine; 1028-33-7; 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione; BRN 0270632; C13H20N4O2; EINECS 213-842-0; MFCD00041424; SK 7; UNII-MBM1C4K26S
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 264.32
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C13H20N4O2
  IUPAC Name: 1-hexyl-3,7-dimethylpurine-2,6-dione
  Canonical SMILES: CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
  InChI: MRWQRJMESRRJJB-UHFFFAOYSA-N
  InChIKey: 1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
• Cross-matching ID:
  PubChem CID: 70569
  ChEBI ID: CHEBI:135091
  CAS Number: 1028-33-7
  DrugBank ID: DB13634
  INTEDE ID: DR1253

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 1A2 (CYP1A2) Main DME	DEJGDUW	CP1A2_HUMAN	Substrate	[1]

References

• [1] PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.