A1AWV

Pexmetinib

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

Find Related PDB Entry
2 entries where A1AWV is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

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

2D diagram of A1AWV

Toggle Hydrogen Toggle Labels

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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3991932
PubChem	24765037
ChEMBL	CHEMBL3991932

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.