WAY-320426 - ≥98% , CAS No.312601-47-1

CAS: 312601-47-1 Cat. No.: W418068 Formula: C₁₄H₁₄ClN₃O₂ Peso molecolare: 291.73286 PubChem CID: 745024

GRADE & PURITY ≥98%

Synonyms

3-Chloro-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)benzamide | 3-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]benzamide | HMS2894A10 | MLS001224194 | WAY-320426 | AKOS000650177 | 3-Chloro-N-[2-(3,5-dimethyl-pyrazol-1-yl)-2-oxo-ethyl]-benzami

Storage

Room temperature

Panoramica

Mycobacterium tuberculosis shikimate kinase inhibitors

Specifications

Sinonimi

3-Chloro-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)benzamide | 3-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]benzamide | HMS2894A10 | MLS001224194 | WAY-320426 | AKOS000650177 | 3-Chloro-N-[2-(3,5-dimethyl-pyrazol-1-yl)-2-oxo-ethyl]-benzami

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Proprietà del prodotto

ALogP

2.08

Conteggio HBD

1

Legame rotabile

3

Nomi e identificatori

Pubchem Sid

488191418

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191418

Sorrisi canonici

CC1=CC(=NN1C(=O)CNC(=O)C2=CC(=CC=C2)Cl)C

IUPAC Name

3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide

InChIKey

ZHNZROFLIBUAAU-UHFFFAOYSA-N

INCHI

1S/C14H14ClN3O2/c1-9-6-10(2)18(17-9)13(19)8-16-14(20)11-4-3-5-12(15)7-11/h3-7H,8H2,1-2H3,(H,16,20)

Isomeri SMILES

CC1=CC(=NN1C(=O)CNC(=O)C2=CC(=CC=C2)Cl)C

PubChem CID

745024

Peso molecolare

291.73286

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: Alpha amino acids and derivatives 3-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hippuric acid or derivatives - Alpha-amino acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

Obiettivi associati (umani)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 291.730 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 291.077 Da
• Monoisotopic Mass: 291.077 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 377.000
• 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