EMRICASAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: P0GMS9N47Q

Structure
InChI Key SCVHJVCATBPIHN-SJCJKPOMSA-N
Smile 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
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27F4N3O7
Molecular Weight 569.51
AlogP 2.59
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 150.9
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Caspase inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
- 6 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 2 D019698 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Hepatitis, Alcoholic 2 D006519 ClinicalTrials
Liver Cirrhosis 2 D008103 ClinicalTrials
Severe Acute Respiratory Syndrome 1 D045169 ClinicalTrials
Diabetes Mellitus 1 D003920 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Digestive System Diseases 1 D004066 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL197672
DrugBank DB05408
EPA CompTox DTXSID10180160
FDA SRS P0GMS9N47Q
Guide to Pharmacology 6508
PubChem 12000240
SureChEMBL SCHEMBL3288801
ZINC ZINC000014191207
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