Vatalanib (PTK787) 2HCl - ≥99% , CAS No.212141-51-0

CAS: 212141-51-0 Cat. No.: V125857 Molecular Weight: 419.74 PubChem CID: 22386467

GRADE & PURITY ≥99%

Synonyms

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride | ZK 222584 (cpg-79787) 2HCl | EC-000.2362 | NCGC00178213-04 | Vatalanib 2HCl | SR-05000001516-1 | A851344 | AS-58428 | DTXCID6028999 | Wintron | AKOS005146306 | PTK/ZK | s1101 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Vatalanib dihydrochloride (PTK787 dihydrochloride) is an inhibitor of VEGFR2/KDR with IC50 of 37 nM.

Specifications

Synonyms

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride | ZK 222584 (cpg-79787) 2HCl | EC-000.2362 | NCGC00178213-04 | Vatalanib 2HCl | SR-05000001516-1 | A851344 | AS-58428 | DTXCID6028999 | Wintron | AKOS005146306 | PTK/ZK | s1101 |

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Vatalanib (PTK787) is a novel VEGFR and c-Kit tyrosine kinases and angiogenesis inhibitor with IC50 of 0.037, 0.077, 0.27 and 0.73 μM for KDR, Flt-1, Flk and c-Kit, respectively.Cell-permeable, potent, selective inhibitor of the VEGFR tyrosine kinases\

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504769219
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769219
• Canonical Smiles: C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.Cl.Cl
• IUPAC Name: N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride
• InChIKey: AZUQEHCMDUSRLH-UHFFFAOYSA-N
• INCHI: 1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.Cl.Cl
• Alternate CAS: 212141-54-3
• PubChem CID: 22386467
• Molecular Weight: 419.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aminopyridazines Pyridines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Aniline or substituted anilines - Aminopyridazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary amine - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Hydrochloride - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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)

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 85 mg/mL Water 10 mg/mL Ethanol 6 mg/mL
• Molecular Weight: 419.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 418.052 Da
• Monoisotopic Mass: 418.052 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 407.000
• 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: 3

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