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 Molecular Weight: 330.38 EC Number: 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

Overview

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

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Epidermal growth factor receptor erbB1 inhibitor

Purity

≥98%

Product Properties

• ALogP: 4.2

Names and Identifiers

• Pubchem Sid: 528766660
• Canonical Smiles: 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
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)O
• WGK Germany: 3
• PubChem CID: 6918403
• Molecular Weight: 330.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: DMSO: 27.5 mg/mL (83.23 mM)
• Sensitivity: light & air sensitive
• Molecular Weight: 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