P01

2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL

Created:	2005-02-07
Last modified:	2020-06-05

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3 entries where P01 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	16

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Chemical Component Summary
Name	2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
Synonyms	PURVALANOL A
Systematic Name (OpenEye OEToolkits)	(2R)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-yl-purin-2-yl]amino]-3-methyl-butan-1-ol
Formula	C₁₉ H₂₅ Cl N₆ O
Molecular Weight	388.894
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
SMILES	CACTVS	3.341	CC(C)[CH](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl
Canonical SMILES	CACTVS	3.341	CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl
InChI	InChI	1.03	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKey	InChI	1.03	PMXCMJLOPOFPBT-HNNXBMFYSA-N

Drug Info: DrugBank

DrugBank ID	DB04751
Name	Purvalanol A
Groups	experimental
Synonyms	2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine Purv Purvalanol A
Categories	CDC2 Protein Kinase, antagonists & inhibitors Heterocyclic Compounds, Fused-Ring
CAS number	212844-53-6

Drug Targets

Name	Target Sequence	Pharmacological Action
Casein kinase I isoform gamma-3	MENKKKDKDKSDDRMARPSGRSGHNTRGTGSSSSGVLMVGPNFRVGKKIG...	unknown
Ribosomal protein S6 kinase alpha-1	MPLAQLKEPWPLMELVPLDPENGQTSGEEAGLQPSKDEGVLKEISITHHV...	unknown
Proto-oncogene tyrosine-protein kinase Src	MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...	unknown

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