Protein Tyrosine Kinase Inhibitors - ≥99% , Vascular endothelial growth factor receptor 2 inhibitor, CAS No.1218779-75-9, Vascular endothelial growth factor receptor 2 inhibitor

CAS: 1218779-75-9 Cat. No.: A127726 Molecular Weight: 493.58 EC Number: 881-162-7

GRADE & PURITY ≥99%

Synonyms

2,2,3,3,4,4,5,5-Octafluoro-1-pentanol, 98% | AC-35390 | YN968D1 | YN-968D1 | SCHEMBL21847695 | N-[4-(1-Cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide monomethanesulfonate salt | 1218779-75-9 | N-[4-(1-cyanocyclopentyl)phenyl]

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Apatinib(YN-968D1) is an orally bioavailable, selective VEGFR2 inhibitor with IC50 of 1 nM.

Specifications

Synonyms

2, 2, 3, 3, 4, 4, 5, 5-Octafluoro-1-pentanol, 98% | AC-35390 | YN968D1 | YN-968D1 | SCHEMBL21847695 | N-[4-(1-Cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide monomethanesulfonate salt | 1218779-75-9 | N-[4-(1-cyanocyclopentyl)phenyl]

Specifications & Purity

≥99%

Storage

Protected from light, Store at -20°C, Argon charged

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 2 inhibitor

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504770558
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770558
• Canonical Smiles: CS(=O)(=O)O.C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4
• IUPAC Name: N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;methanesulfonic acid
• InChIKey: FYJROXRIVQPKRY-UHFFFAOYSA-N
• INCHI: 1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4)
• Isomeric SMILES: CS(=O)(=O)O.C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4
• Molecular Weight: 493.58
• Reaxy-Rn: 24083150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24083150&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: Nicotinamides Aminopyridines and derivatives Imidolactams Alkanesulfonic acids Vinylogous amides Heteroaromatic compounds Sulfonyls Methanesulfonates Organosulfonic acids Secondary carboxylic acid amides Azacyclic compounds Nitriles Amines Organic oxides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aromatic anilide - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Nicotinamide - Aminopyridine - Imidolactam - Pyridine - Organic sulfonic acid or derivatives - Vinylogous amide - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Heteroaromatic compound - Methanesulfonate - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Cyanide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteromonocyclic 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 (1 Activities)

Discover Target: KDR

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

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Light and air sensitive
• Molecular Weight: 493.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 493.178 Da
• Monoisotopic Mass: 493.178 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 701.000
• 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: 2

XLogP3