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
ATC Code
C04AD01: Pentifylline
C04AD: Purine derivatives
C04A: PERIPHERAL VASODILATORS
C04: PERIPHERAL VASODILATORS
C: CARDIOVASCULAR SYSTEM
Structure
3D MOL 2D MOL
#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
InChI=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
InChIKey
MRWQRJMESRRJJB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70569
ChEBI ID
CHEMBL135091
CAS Number
1028-33-7
UNII
MBM1C4K26S
DrugBank ID
DB13634
INTEDE ID
DR1253
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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