PKI166 - Moligand™, ≥98% , Epidermal growth factor receptor erbB1 inhibitor, CAS No.187724-61-4, Epidermal growth factor receptor erbB1 inhibitor

CAS: 187724-61-4 Cat. No.: P612856 分子式: C₂₀H₁₈N₄O 分子量: 330.38 EC番号: 808-564-7 PubChem CID: 6918403

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-9RIE5HW38P | CGP75166 | CGP-75166 | 4-(4-((1-phenylethyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-6-yl)-phenol, R- | 4-phenethylamino-6-(yderoxyl)phenyl-7H-pyrrolo(2,3-d)pyrimidine | PKI166 | PKI-166 | CGP 75166 | NVP-PKI166 | 9RIE5HW38P | (R)-4-[4-[(1-Phen

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

PKI-166 is a potent, selective and orally bioavailable EGFR tyrosine kinase inhibitor, with an IC50 of 0.7 nM.

Specifications

同義語

UNII-9RIE5HW38P | CGP75166 | CGP-75166 | 4-(4-((1-phenylethyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-6-yl)-phenol, R- | 4-phenethylamino-6-(yderoxyl)phenyl-7H-pyrrolo(2,3-d)pyrimidine | PKI166 | PKI-166 | CGP 75166 | NVP-PKI166 | 9RIE5HW38P | (R)-4-[4-[(1-Phen

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

PKI-166 is a potent, selective and orally available EGF-R tyrosine kinase inhibitor. PKI-166 potently inhibits the growth and metastasis of many human cancers including human pancreatic cancer.

保管条件

Protected from light,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。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Epidermal growth factor receptor erbB1 inhibitor

純度

≥98%

製品の性質

• ALogP: 4.2

名前と識別子

• パブケム・シド: 528766660
• カノニカル・スマイル: OC(C=C1)=CC=C1C2=CC3=C(N2)N=CN=C3N[C@H](C)C4=CC=CC=C4
• IUPAC Name: 4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
• InChIKey: XRYJULCDUUATMC-CYBMUJFWSA-N
• INCHI: 1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/m1/s1
• 異性体SMILES: C[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)O
• WGKドイツ: 3
• PubChem CID: 6918403
• 分子量: 330.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Secondary alkylarylamines Aminopyrimidines and derivatives 1-hydroxy-2-unsubstituted benzenoids Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrole - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - Aminopyrimidine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

関連ターゲット（人間）

EGFR Tclin Epidermal growth factor receptor (1 Activities)

Discover Target: EGFR

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

化学的性質と物理的性質

• 溶解度: DMSO: 27.5 mg/mL (83.23 mM)
• 感度: light & air sensitive
• 分子量: 330.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 330.148 Da
• Monoisotopic Mass: 330.148 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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