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

Indication

Disease Entry	ICD 11	Status	REF
Dementia	6D80-6D86	Phase 4	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

264.32

Topological Polar Surface Area (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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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11	Identification of P450 enzymes involved in metabolism of verapamil in humans. Naunyn Schmiedebergs Arch Pharmacol. 1993 Sep;348(3):332-7.
12	Metabolism and metabolic inhibition of xanthotoxol in human liver microsomes. Evid Based Complement Alternat Med. 2016;2016:5416509.