POY

3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione

Created:	2010-12-21
Last modified:	2020-06-05

Find Related PDB Entry
2 entries where POY is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms	Propentofylline
Systematic Name (OpenEye OEToolkits)	3-methyl-1-(5-oxohexyl)-7-propyl-purine-2,6-dione
Formula	C₁₅ H₂₂ N₄ O₃
Molecular Weight	306.36
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1n(cnc1N(C(=O)N2CCCCC(=O)C)C)CCC
SMILES	CACTVS	3.370	CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
SMILES	OpenEye OEToolkits	1.7.0	CCCn1cnc2c1C(=O)N(C(=O)N2C)CCCCC(=O)C
Canonical SMILES	CACTVS	3.370	CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCn1cnc2c1C(=O)N(C(=O)N2C)CCCCC(=O)C
InChI	InChI	1.03	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	InChI	1.03	RBQOQRRFDPXAGN-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06479
Name	Propentofylline
Groups	investigational
Synonyms	Propentofylline
Indication	Investigated for use/treatment in alzheimer's disease.
Categories	Alkaloids Anti-Ulcer Agents Central Nervous System Agents Compounds used in a research, industrial, or household setting Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Nervous System Neuroprotective Agents Protective Agents Psychoanaleptics Psychostimulants, Agents Used for ADHD and Nootropics Purines Purinones Xanthine derivatives
ATC-Code	N06BC02
CAS number	55242-55-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
cAMP-specific 3',5'-cyclic phosphodiesterase 4A	MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSD...	unknown
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	substrate

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682