P17

6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE

Created:	2002-07-31
Last modified:	2021-03-01

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2 entries where P17 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-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
Synonyms	PD173955
Systematic Name (OpenEye OEToolkits)	6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)amino]pyrido[6,5-d]pyrimidin-7-one
Formula	C₂₁ H₁₆ Cl₂ N₄ O S
Molecular Weight	443.349
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cccc(SC)c2)N(C3=O)C
SMILES	CACTVS	3.341	CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
Canonical SMILES	CACTVS	3.341	CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
InChI	InChI	1.03	InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChIKey	InChI	1.03	VAARYSWULJUGST-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02567
Name	PD173955
Groups	experimental
Synonyms	PD173955 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Categories	Pyridines Tyrosine Kinase Inhibitors

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase transforming protein Abl	YITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSIS...	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