mercaptoacrylate inhibitor of calpain 1   Click here for help

GtoPdb Ligand ID: 8570

Compound class: Synthetic organic
Comment: This compound is reported to inhibit porcine calpain 1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 91.89
Molecular weight 296.95
XLogP 3.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(=Cc1c[nH]c2c1cc(Br)cc2)S
Isomeric SMILES OC(=O)/C(=C/c1c[nH]c2c1cc(Br)cc2)/S
InChI InChI=1S/C11H8BrNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-5,13,16H,(H,14,15)/b10-3-
InChI Key RLEKFRNXGFHPHZ-KMKOMSMNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-3-(5-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL3221938
GtoPdb PubChem SID 252166771
PubChem CID 90668184
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