Ehp-inhibitor-1 - ≥98% , CAS No.861249-59-4

CAS: 861249-59-4 Cat. No.: E412276 Molecular Weight: 317.34

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Ehp-inhibitor-1 Ehp-inhibitor-1 (Ehp inhibitor 2) is an Eph family tyrosine kinase inhibitor that targets Eph receptors.

Targets

Eph receptor

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Ehp-inhibitor-1 (Ehp inhibitor 2) is an Eph family tyrosine kinase inhibitor that targets Eph receptors.

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%

Product Properties

• ALogP: 1.765
• hba_count: 4
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504766573
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766573
• Canonical Smiles: COC1=CC=CC(=C1)C2=C(N3C(=C(C=N3)C4=CN=CC=C4)N=C2)N
• IUPAC Name: 6-(3-methoxyphenyl)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• InChIKey: KWGYGRTZRXWSAD-UHFFFAOYSA-N
• INCHI: 1S/C18H15N5O/c1-24-14-6-2-4-12(8-14)15-10-21-18-16(11-22-23(18)17(15)19)13-5-3-7-20-9-13/h2-11H,19H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)C2=C(N3C(=C(C=N3)C4=CN=CC=C4)N=C2)N
• Molecular Weight: 317.34
• Reaxy-Rn: 12131965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12131965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Pyrazolylpyridines Pyrazolo[1,5-a]pyrimidines Phenoxy compounds Methoxybenzenes Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - 3-pyrazolylpyridine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 40 mg/mL (126.04 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 40
• DMSO(mM) Max Solubility: 126.047772105628
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 317.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 317.128 Da
• Monoisotopic Mass: 317.128 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 422.000
• 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