PD153035 HCl - ≥98%(HPLC) , CAS No.183322-45-4

CAS: 183322-45-4 Cat. No.: P129384 Molecular Weight: 396.67 EC Number: 803-231-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

J-518170 | s1079 | N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-aminium chloride | SR-01000597835 | BS-16156 | ZM252868 | PD153035 HCl (SU-5271, AG1517) | PD153035 (Hydrochloride);SU-5271 (Hydrochloride); AG1517 (Hydrochloride); ZM 252868 (Hydrochloride) |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PD153035 is a potent and specific inhibitor of EGFR with Ki and IC50 of 5.2 pM and 29 pM; little effect noted against PGDFR, FGFR, CSF-1, InsR and Src.
A potent inhibitor of epidermal growth factor (EGF) receptor tyrosine kinase

Specifications

Synonyms

J-518170 | s1079 | N-(3-bromophenyl)-6, 7-dimethoxyquinazolin-4-aminium chloride | SR-01000597835 | BS-16156 | ZM252868 | PD153035 HCl (SU-5271, AG1517) | PD153035 (Hydrochloride);SU-5271 (Hydrochloride); AG1517 (Hydrochloride); ZM 252868 (Hydrochloride) |

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

An extremely potent inhibitor of epidermal growth factor (EGF) receptor tyrosine kinase, with an IC50of 25 pM. Inhibits other purified tyrosine kinases only at micromolar or higher concentrations.

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%(HPLC)

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC.Cl
• IUPAC Name: N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
• InChIKey: ZJOKWAWPAPMNIM-UHFFFAOYSA-N
• INCHI: 1S/C16H14BrN3O2.ClH/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11;/h3-9H,1-2H3,(H,18,19,20);1H
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC.Cl
• WGK Germany: 3
• Molecular Weight: 396.67
• Reaxy-Rn: 7400679
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7400679&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Anisoles Aniline and substituted anilines Bromobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Aryl bromides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organobromides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Ether - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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 (2 Activities)

Discover Target: EGFR

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

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

ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)

Discover Target: ERBB4

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

MCF7 (126967 Activities)

Explore this target

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 3.97, Max Conc. mM: 10 with gentle warming
• Sensitivity: Heat Sensitive
• Melt Point(°C): 265 °C
• Molecular Weight: 396.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 395.004 Da
• Monoisotopic Mass: 395.004 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 360.000
• 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: 2

XLogP3