PKUMDL WQ 2201 - ≥98%(HPLC) , CAS No.592474-91-4

CAS: 592474-91-4 Cat. No.: P287442 Molecular Weight: 351.81 PubChem CID: 6875399

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-Chloro-4-[5-[[2-[(ethylamino)thioxomethyl]hydrazinylidene]methyl]-2-furanyl]benzoic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Chloro-4-[5-[[2-[(ethylamino)thioxomethyl]hydrazinylidene]methyl]-2-furanyl]benzoic acid

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Negative allosteric modulator of phosphoglycerate dehydrogenase (PHGDH) (IC50= 35.7 μM). Displays dose-dependent suppression of cell viability in a range of cancer cell lines. Inhibits tumor growth in a xenograft mouse model.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCNC(=S)NN=CC1=CC=C(O1)C2=CC(=C(C=C2)C(=O)O)Cl
• IUPAC Name: 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
• InChIKey: XPACBFAEZIPDRT-QGMBQPNBSA-N
• INCHI: 1S/C15H14ClN3O3S/c1-2-17-15(23)19-18-8-10-4-6-13(22-10)9-3-5-11(14(20)21)12(16)7-9/h3-8H,2H2,1H3,(H,20,21)(H2,17,19,23)/b18-8+
• Isomeric SMILES: CCNC(=S)N/N=C/C1=CC=C(O1)C2=CC(=C(C=C2)C(=O)O)Cl
• PubChem CID: 6875399
• Molecular Weight: 351.81

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Thiosemicarbazones Aryl chlorides Vinylogous halides Furans Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Thiosemicarbazone - Heteroaromatic compound - Furan - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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)

DLD-1 (17511 Activities)

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MCF-10A (2462 Activities)

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MCF7 (126967 Activities)

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MDA-MB-468 (9477 Activities)

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ZR-75-1 (953 Activities)

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MDA-MB-231 (73002 Activities)

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HCC70 (557 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 35.18, Max Conc. mM: 100