AG-13958 - ≥99% , Vascular endothelial growth factor receptor inhibitor, CAS No.319460-94-1, Vascular endothelial growth factor receptor inhibitor

CAS: 319460-94-1 Cat. No.: A412773 Molecular Weight: 467.51

GRADE & PURITY ≥99%

Synonyms

BK72RP7F7D | N-[2-Fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]phenyl]-2,5-dimethylpyrazole-3-carboxamide | BCPP000423 | HY-15492 | A875759 | AG13958 | AG-13958 | AKOS015904194 | BCP9000248 | J-502056 | (E)-N-(2-fluoro-5-(3-(2-(pyridin-2

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AG-13958 AG-13958 (AG-013958), a VEGFR tyrosine kinase inhibitor, is in clinical development with ST administration for treatment of choroidal neovascularization associated with age–related macular degeneration (AMD).

Targets

VEGFR

Specifications

Synonyms

BK72RP7F7D | N-[2-Fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]phenyl]-2, 5-dimethylpyrazole-3-carboxamide | BCPP000423 | HY-15492 | A875759 | AG13958 | AG-13958 | AKOS015904194 | BCP9000248 | J-502056 | (E)-N-(2-fluoro-5-(3-(2-(pyridin-2

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

AG-13958 (AG-013958), a VEGFR tyrosine kinase inhibitor, is in clinical development with ST administration for treatment of choroidal neovascularization associated with age–related macular degeneration (AMD).

Storage

Protected from light, 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

Mechanism of action

Vascular endothelial growth factor receptor inhibitor

Purity

≥99%

Product Properties

• ALogP: 4.3

Names and Identifiers

• Canonical Smiles: CC1=NN(C(=C1)C(=O)NC2=C(C=CC(=C2)NC3=CC4=C(C=C3)C(=NN4)C=CC5=CC=CC=N5)F)C
• IUPAC Name: N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• InChIKey: JXSVVZKPEDIRTN-DHZHZOJOSA-N
• INCHI: 1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+
• Isomeric SMILES: CC1=NN(C(=C1)C(=O)NC2=C(C=CC(=C2)NC3=CC4=C(C=C3)C(=NN4)/C=C/C5=CC=CC=N5)F)C
• Molecular Weight: 467.51
• Reaxy-Rn: 41092230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41092230&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Indazoles 2-heteroaryl carboxamides Aniline and substituted anilines Pyrazole-5-carboxamides Fluorobenzenes Aryl fluorides Pyridines and derivatives Primary aromatic amines Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Benzopyrazole - Indazole - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Primary aromatic amine - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Azacycle - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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)

KDR Tclin Vascular endothelial growth factor receptor 2 (2 Activities)

Discover Target: KDR

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

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 94 mg/mL (201.06 mM); Water: Insoluble; Ethanol: Insoluble
• Sensitivity: Moisture sensitive；Light sensitive
• Molecular Weight: 467.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 467.187 Da
• Monoisotopic Mass: 467.187 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 753.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1