P16

6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

Created:	2003-03-18
Last modified:	2021-03-01

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4 entries where P16 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	24

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Chemical Component Summary
Name	6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
Synonyms	PD166326
Systematic Name (OpenEye OEToolkits)	6-(2,6-dichlorophenyl)-2-[[3-(hydroxymethyl)phenyl]amino]-8-methyl-pyrido[6,5-d]pyrimidin-7-one
Formula	C₂₁ H₁₆ Cl₂ N₄ O₂
Molecular Weight	427.283
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cc(ccc2)CO)N(C3=O)C
SMILES	CACTVS	3.341	CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl
Canonical SMILES	CACTVS	3.341	CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl
InChI	InChI	1.03	InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
InChIKey	InChI	1.03	ZIQFYVPVJZEOFS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08339
Name	PD-166326
Groups	experimental
Synonyms	PD-166326
CAS number	185039-91-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase ABL1	MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNS...	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