emricasan   Click here for help

GtoPdb Ligand ID: 6508

Synonyms: IDN-6556 | PF-03491390
Compound class: Synthetic organic
Comment: Emricasan is a pan caspase inhibitor. Its development as a treatment for nonalcoholic steatohepatitis (NASH) was unsuccessful.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 150.9
Molecular weight 569.18
XLogP 3.1
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES OC(=O)CC(C(=O)COc1c(F)c(F)cc(c1F)F)NC(=O)C(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C
Isomeric SMILES OC(=O)C[C@@H](C(=O)COc1c(F)c(F)cc(c1F)F)NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C
InChI InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-[[(2S)-2-[[2-[(2-tert-butylphenyl)amino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
International Nonproprietary Names Click here for help
INN number INN
8960 emricasan
Synonyms Click here for help
IDN-6556 | PF-03491390
Database Links Click here for help
CAS Registry No. 254750-02-2 (source: PubChem)
ChEMBL Ligand CHEMBL197672
GtoPdb PubChem SID 178103122
PubChem CID 12000240
Search Google for chemical match using the InChIKey SCVHJVCATBPIHN-SJCJKPOMSA-N
Search Google for chemicals with the same backbone SCVHJVCATBPIHN
Search PubMed clinical trials emricasan
Search PubMed titles emricasan
Search PubMed titles/abstracts emricasan
UniChem Compound Search for chemical match using the InChIKey SCVHJVCATBPIHN-SJCJKPOMSA-N
UniChem Connectivity Search for chemical match using the InChIKey SCVHJVCATBPIHN-SJCJKPOMSA-N