WAY-320426 - 10mM in DMSO , CAS No.312601-47-1

CAS: 312601-47-1 Cat. No.: W423217 Molecular Weight: 291.73286 PubChem CID: 745024

GRADE & PURITY 10mM in DMSO

Synonyms

312601-47-1|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|3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide|MLS001224194|CHEMBL1409153|DTXSID901321713|HMS289

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Mycobacterium tuberculosis shikimate kinase inhibitors

Specifications

Synonyms

312601-47-1 | 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 | 3-chloro-N-[2-(3, 5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide | MLS001224194 | CHEMBL1409153 | DTXSID901321713 | HMS289

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 2.08
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 528767878
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=CC(=NN1C(=O)CNC(=O)C2=CC(=CC=C2)Cl)C
• PubChem CID: 745024
• Molecular Weight: 291.73286

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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