3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid , CAS No.315705-81-8

CAS: 315705-81-8 Cat. No.: A668811 Molecular Weight: 374.4

Synonyms

3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid | Oprea1_720615 | Oprea1_864047 | BDBM50402265 | STK070262 | AKOS001735405 | EU-0044874 | US8802861, 1 | SR-01000492491 | SR-01000492491-1 | 3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-

Storage

Room temperature

Specifications

Synonyms

3-((2'-Acetamido-4'-methyl-[4, 5'-bithiazol]-2-yl)amino)benzoic acid | Oprea1_720615 | Oprea1_864047 | BDBM50402265 | STK070262 | AKOS001735405 | EU-0044874 | US8802861, 1 | SR-01000492491 | SR-01000492491-1 | 3-((2'-Acetamido-4'-methyl-[4, 5'-bithiazol]-2-

Storage

Room temperature

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)NC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid
• InChIKey: AYSRHUJFCKXTHN-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-4-10(6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21)
• Isomeric SMILES: CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)NC3=CC=CC(=C3)C(=O)O
• Molecular Weight: 374.4
• Reaxy-Rn: 12455400
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12455400&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: N-acetylarylamines Benzoic acids 2,4,5-trisubstituted thiazoles Aniline and substituted anilines Benzoyl derivatives 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - N-acetylarylamine - Benzoic acid - 2,4,5-trisubstituted 1,3-thiazole - Benzoyl - N-arylamide - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Acetamide - Azole - Heteroaromatic compound - Thiazole - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Amine - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene 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)

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (2 Activities)

Discover Target: PIK3CG

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 374.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 374.051 Da
• Monoisotopic Mass: 374.051 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1