AG-636 - ≥98% , CAS No.1623416-31-8

CAS: 1623416-31-8 Cat. No.: A414482 Molecular Weight: 343.38

GRADE & PURITY ≥98%

Synonyms

1H-​Benzotriazole-​7-​carboxylic acid,1-​methyl-​5-​(2'-​methyl[1,​1'-​biphenyl]​-​4-​yl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AG-636 AG-636 is an orally available inhibitor of dihydroorotate dehydrogenase (DHODH) with potential antineoplastic activity.

Targets

DHODH

In vitro

AG-636 reveals a strong enrichment in sensitivity to a novel dihydroorotate dehydrogenase (DHODH) in cancer cell lines of hematologic versus solid tumor origin.

In vivo

AG-636 results in robust tumor growth inhibition in xenograft lymphoma tumor models, with comparably poor activity in solid tumor models.

Cell Research(from reference)

Cell lines：Z138 cells, OCILY19 cells, JEKO1 cells, HCT116 cells, A549 cells 

Concentrations：10 μM 

Incubation Time：96 h 

Specifications

Synonyms

1H-​Benzotriazole-​7-​carboxylic acid, 1-​methyl-​5-​(2'-​methyl[1, ​1'-​biphenyl]​-​4-​yl)​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

AG-636 is an orally available inhibitor of dihydroorotate dehydrogenase (DHODH) with potential antineoplastic activity.

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%

Names and Identifiers

• Pubchem Sid: 488202377
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202377
• Canonical Smiles: CC1=CC=CC=C1C2=CC=C(C=C2)C3=CC(=C4C(=C3)N=NN4C)C(=O)O
• IUPAC Name: 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid
• InChIKey: GSBZRCGZLMBSNY-UHFFFAOYSA-N
• INCHI: 1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
• Isomeric SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C3=CC(=C4C(=C3)N=NN4C)C(=O)O
• Molecular Weight: 343.38
• Reaxy-Rn: 29675881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29675881&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzotriazoles Toluenes Vinylogous amides Triazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Benzotriazole - Toluene - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 35 mg/mL (101.92 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 343.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 343.132 Da
• Monoisotopic Mass: 343.132 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 505.000
• 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