NJV

5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide

Created:	2019-05-15
Last modified:	2020-05-27

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1 entries where NJV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	22

2D diagram of NJV

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Chemical Component Summary
Name	5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
Synonyms	Selonsertib; GS-4997
Systematic Name (OpenEye OEToolkits)	5-(4-cyclopropylimidazol-1-yl)-2-fluoranyl-4-methyl-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide
Formula	C₂₄ H₂₄ F N₇ O
Molecular Weight	445.492
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cc(c(n2cc(C1CC1)nc2)cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F
SMILES	CACTVS	3.385	CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n4)c5nncn5C(C)C)F
Canonical SMILES	CACTVS	3.385	CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n4)c5nncn5C(C)C)F
InChI	InChI	1.03	InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
InChIKey	InChI	1.03	YIDDLAAKOYYGJG-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB14916
Name	Selonsertib
Groups	investigational
Description	Selonsertib is under investigation in clinical trial NCT03053050 (Safety and Efficacy of Selonsertib in Adults With Nonalcoholic Steatohepatitis (NASH) and Bridging (F3) Fibrosis).
Synonyms	5-(4-Cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide Selonsertib 5-(4-Cyclopropyl-1H-imidazol-l-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide BENZAMIDE, 5-(4-CYCLOPROPYL-1H-IMIDAZOL-1-YL)-2-FLUORO-4-METHYL-N-(6-(4-(1-METHYLETHYL)-4H-1,2,4-TRIAZOL-3-YL)-2-PYRIDINYL)
Categories	Acids, Carbocyclic Amides Benzene Derivatives Benzoates Enzyme Inhibitors Protein Kinase Inhibitors
CAS number	1448428-04-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3916717
PubChem	71245288
ChEMBL	CHEMBL3916717

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.