COVPDB

Ligand

Ligand Name: NVP-ABJ688
Ligand Type: non-polymer
Ligand ID: COVPDB947	PubChem: 5288618
Synonym(s): 9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9h-purine-2-carbonitrile chembl188139 9-cyclopentyl-6-{2-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenylamino}-9h-purine-2-carbonitrile chebi:43424 9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9h-purine-2-carbonitrile 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile 669003-73-0 schembl3451795 bdbm50156087 q27120516 9-cyclopentyl-6-{2-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenylamino}-purine-2-carbonitrile show 10 synonym(s)
DrugBank: -	ChEMBL: CHEMBL188139
Canonical SMILES: CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1
Standard InChI: InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
Molecular Formula: C25H32N8O	Mol. Weight: 460.2699	logP: 3.57298
HBD: 1	HBA: 9
#Rotatable Bonds: 8	TPSA: 95.13