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

CAS: 861249-59-4 Cat. No.: E412276 分子式: C₁₈H₁₅N₅O 分子量: 317.34

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

製品の性質

• ALogP: 1.765
• hba_count: 4
• HBD数: 1
• 回転可能な結合: 3

名前と識別子

• パブケム・シド: 504766573
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504766573
• カノニカル・スマイル: 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
• 異性体SMILES: COC1=CC=CC(=C1)C2=C(N3C(=C(C=N3)C4=CN=CC=C4)N=C2)N
• 分子量: 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
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 40 mg/mL (126.04 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 40
• DMSO（mM） 最大溶解度: 126.047772105628
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 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