example 166 [WO2014154727] - Moligand™ , Inhibitor of Cathepsin A, CAS No.E610238, Inhibitor of Cathepsin A

CAS: E610238 Cat. No.: E610238 PubChem CID: 78426198

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Cathepsin A

Names and Identifiers

• Canonical Smiles: OC(=O)CC(c1ncc(s1)C)c1cc(Cl)cc(c1)c1cccc(c1)CC(=O)N
• IUPAC Name: 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• InChIKey: SRVXSISGYBMIHR-UHFFFAOYSA-N
• INCHI: 1S/C21H19ClN2O3S/c1-12-11-24-21(28-12)18(10-20(26)27)16-7-15(8-17(22)9-16)14-4-2-3-13(5-14)6-19(23)25/h2-5,7-9,11,18H,6,10H2,1H3,(H2,23,25)(H,26,27)
• Isomeric SMILES: CC1=CN=C(S1)C(CC(=O)O)C2=CC(=CC(=C2)C3=CC=CC(=C3)CC(=O)N)Cl
• PubChem CID: 78426198

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Phenylpropanoic acids Phenylacetamides Chlorobenzenes 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorinated biphenyl - 3-phenylpropanoic-acid - Phenylacetamide - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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)

CTSA Tchem Lysosomal protective protein (1 Activities)

Discover Target: CTSA

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