A1AWV

Pexmetinib

Created:	2024-07-08
Last modified:	2024-11-13

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2 entries where A1AWV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	0
Bond Count	78
Aromatic Bond Count	27

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Chemical Component Summary
Name	Pexmetinib
Synonyms	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea
Systematic Name (OpenEye OEToolkits)	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[[5-fluoranyl-2-[1-(2-hydroxyethyl)indazol-5-yl]oxy-phenyl]methyl]urea
Formula	C₃₁ H₃₃ F N₆ O₃
Molecular Weight	556.631
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCn1ncc2cc(ccc21)Oc1ccc(F)cc1CNC(=O)Nc1cc(nn1c1ccc(C)cc1)C(C)(C)C
SMILES	CACTVS	3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)NCc3cc(F)ccc3Oc4ccc5n(CCO)ncc5c4)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4ccc5c(c4)cnn5CCO)F
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)n2nc(cc2NC(=O)NCc3cc(F)ccc3Oc4ccc5n(CCO)ncc5c4)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4ccc5c(c4)cnn5CCO)F
InChI	InChI	1.06	InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)
InChIKey	InChI	1.06	LNMRSSIMGCDUTP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16294
Name	Pexmetinib
Groups	investigational
Description	Pexmetinib is under investigation in clinical trial NCT04074967 (Study of ARRY-614 Plus Either Nivolumab or Ipilimumab).
Synonyms	Pexmetinib
Categories	Amides Heterocyclic Compounds, Fused-Ring Pyrazoles
CAS number	945614-12-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Angiopoietin-1 receptor	MDSLASLVLCGVSLLLSGTVEGAMDLILINSLPLVSDAETSLTCIASGWR...	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