Details of the Drug

General Information of Drug (ID: DM6JQ2I)

Drug Name
Propentofylline propionate
Synonyms Hextol (TN)
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 306.36
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H22N4O3
IUPAC Name
3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
Canonical SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C
InChI
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
InChIKey
RBQOQRRFDPXAGN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4938
ChEBI ID
CHEBI:32061
CAS Number
55242-55-2
TTD ID
D0UU9Y
INTEDE ID
DR1362

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.