DF2755A - Moligand™, ≥98% , CAS No.D609856

CAS: D609856 Cat. No.: D609856 Formula: C₁₃H₁₁F₃N₂O₂S Molecular Weight: 316.30 PubChem CID: 45110932

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2S)-2-(4-{[4-(Trifluoromethyl)-1,3-thiazol-2-yl]amino}phenyl)propanoic acid | SCHEMBL2185845 | CHEMBL4520228

Storage

Room temperature

Specifications

Synonyms

(2S)-2-(4-{[4-(Trifluoromethyl)-1,3-thiazol-2-yl]amino}phenyl)propanoic acid | SCHEMBL2185845 | CHEMBL4520228

Specifications & Purity

Moligand™, ≥98%

Storage

Room temperature

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508817317
• Canonical Smiles: C[C@H](C(=O)O)c1ccc(Nc2nc(cs2)C(F)(F)F)cc1
• IUPAC Name: (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
• InChIKey: OUGCUPYREMACGK-ZETCQYMHSA-N
• INCHI: 1S/C13H11F3N2O2S/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20)/t7-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=C(C=C1)NC2=NC(=CS2)C(F)(F)F)C(=O)O
• PubChem CID: 45110932
• Molecular Weight: 316.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Aniline and substituted anilines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Azole - Thiazole - Amino acid - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic oxide - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action