(3S)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid - Moligand™ , Inhibitor of Cathepsin A, CAS No.S609444, Inhibitor of Cathepsin A

CAS: S609444 Cat. No.: S609444 PubChem CID: 60182322

GRADE & PURITY Moligand™

Synonyms

compound 8a

Storage

Room temperature

Specifications

Synonyms

compound 8a

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)C[C@@H](c1ccccc1C)NC(=O)c1[nH]n(c(=O)c1)c1ccccc1F
• IUPAC Name: (3S)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
• InChIKey: DGGLFHJMXJUSDG-HNNXBMFYSA-N
• INCHI: 1S/C20H18FN3O4/c1-12-6-2-3-7-13(12)15(11-19(26)27)22-20(28)16-10-18(25)24(23-16)17-9-5-4-8-14(17)21/h2-10,15,23H,11H2,1H3,(H,22,28)(H,26,27)/t15-/m0/s1
• Isomeric SMILES: CC1=CC=CC=C1[C@H](CC(=O)O)NC(=O)C2=CC(=O)N(N2)C3=CC=CC=C3F
• PubChem CID: 60182322

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Phenylpropanoic acids Beta amino acids and derivatives Pyrazole-5-carboxamides 2-heteroaryl carboxamides Toluenes Fluorobenzenes Pyrazolones Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Phenylpyrazole - Beta amino acid or derivatives - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Toluene - Fluorobenzene - Halobenzene - Aryl halide - Benzenoid - Pyrazolinone - Aryl fluoride - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

CTSA Tchem Lysosomal protective protein (2 Activities)

Discover Target: CTSA

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