6QB

1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

Created:	2016-05-23
Last modified:	2016-07-06

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3 entries where 6QB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	17

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Chemical Component Summary
Name	1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Systematic Name (OpenEye OEToolkits)	1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Formula	C₂₁ H₁₈ Cl F N₆ O₂
Molecular Weight	440.858
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
SMILES	OpenEye OEToolkits	2.0.5	Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)C(CO)c4ccc(c(c4)F)Cl
Canonical SMILES	CACTVS	3.385	Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4
Canonical SMILES	OpenEye OEToolkits	2.0.5	Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(c(c4)F)Cl
InChI	InChI	1.03	InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
InChIKey	InChI	1.03	RZUOCXOYPYGSKL-GOSISDBHSA-N

Drug Info: DrugBank

DrugBank ID	DB15281
Name	Ravoxertinib
Groups	investigational
Description	Ravoxertinib is under investigation in clinical trial NCT01875705 (A Dose-Escalation Study of GDC-0994 in Patients With Locally Advanced or Metastatic Solid Tumors).
Synonyms	Ravoxertinib
Categories	Antineoplastic Agents Enzyme Inhibitors Protein Kinase Inhibitors Pyridines
CAS number	1453848-26-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Mitogen-activated protein kinase 3	MAAAAAQGGGGGEPRRTEGVGPGVPGEVEMVKGQPFDVGPRYTQLQYIGE...	unknown	modulator
Mitogen-activated protein kinase 1	MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVR...	unknown	modulator

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