mercaptoacrylate inhibitor of calpain 1 - Moligand™ , Inhibitor of calpain 1, CAS No.M611796, Inhibitor of calpain 1

CAS: M611796 Cat. No.: M611796 PubChem CID: 90668184

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of calpain 1

Names and Identifiers

• Canonical Smiles: OC(=O)/C(=C/c1c[nH]c2c1cc(Br)cc2)/S
• IUPAC Name: (Z)-3-(5-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
• InChIKey: RLEKFRNXGFHPHZ-KMKOMSMNSA-N
• 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-
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=CN2)/C=C(/C(=O)O)\S
• PubChem CID: 90668184

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Thioenols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Alkylthiols Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl bromide - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Alkylthiol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Thioenol - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CAPN1 Tchem Calpain-1 catalytic subunit (0 Activities)

Discover Target: CAPN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action