General Information of the Compound
Compound ID
CP0109684
Compound Name
Emricasan
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Synonyms
(S)-3-((S)-2-(2-((2-(tert-Butyl)phenyl)amino)-2-oxoacetamido)propanamido)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
(S)-3-((S)-2-(2-(2-TERT-BUTYLPHENYLAMINO)-2-OXOACETAMIDO)PROPANAMIDO)-4-OXO-5-(2,3,5,6-TETRAFLUOROPHENOXY)PENTANOIC ACID
2073AB
254750-02-2
BCP07463
C26H27F4N3O7
CHEMBL197672
DTXSID10180160
EX-A1659
Emricasan
Emricasan (USAN/INN)
Emricasan [USAN:INN]
GTPL6508
IDN 6556
IDN-6556
MolPort-027-835-564
P0GMS9N47Q
PF 03491390
PF-03491390
SCHEMBL3288801
UNII-P0GMS9N47Q
ZINC14191207
s7775
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Structure
Formula
C26H27F4N3O7
Molecular Weight
569.508
Canonical SMILES
C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F
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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
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InChIKey
SCVHJVCATBPIHN-SJCJKPOMSA-N
CAS
254750-02-2
Physicochemical Property
logP
2.5913
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
150.9
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
40

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 12000240
SID: 17499452
ChEMBL ID
CHEMBL197672
DrugBank ID
DB05408
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01014, Caspase-3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000081 Jurkat E6.1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Emricasan )
Drug Name Emricasan
Company Conatus Pharmaceuticals
Indication
Hepatic fibrosis
Phase 2
Liver cirrhosis
Phase 2