EMRICASAN

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Synonyms
Status
Molecule Category Free-form
UNII P0GMS9N47Q
EPA CompTox DTXSID10180160

Structure

InChI Key SCVHJVCATBPIHN-SJCJKPOMSA-N
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
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

Mechanism of Action Action Reference
Caspase inhibitor 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 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6-270 - - -

Cross References

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