Erlotinib hydrochlorideProduct ingredient for Erlotinib

Name
Erlotinib hydrochloride
Drug Entry
Erlotinib

Erlotinib is an inhibitor of the epidermal growth factor receptor (EGFR) tyrosine kinase that is used in the treatment of non-small cell lung cancer, pancreatic cancer and several other types of cancer. It is typically marketed under the trade name Tarceva. Erlotinib binds to the epidermal growth factor receptor (EGFR) tyrosine kinase in a reversible fashion at the adenosine triphosphate (ATP) binding site of the receptor. Recent studies demonstrate that erlotinib is also a potent inhibitor of JAK2V617F, which is a mutant form of tyrosine kinase JAK2 found in most patients with polycythemia vera (PV) and a substantial proportion of patients with idiopathic myelofibrosis or essential thrombocythemia. This finding introduces the potential use of erlotinib in the treatment of JAK2V617F-positive PV and other myeloproliferative disorders.

Accession Number
DBSALT000064
Structure
Thumb
Synonyms
Erlotinib HCl
UNII
DA87705X9K
CAS Number
183319-69-9
Weight
Average: 429.897
Monoisotopic: 429.145533978
Chemical Formula
C22H24ClN3O4
InChI Key
GTTBEUCJPZQMDZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H
IUPAC Name
hydrogen N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine chloride
SMILES
[H+].[Cl-].COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2
External Links
KEGG Drug
D04023
PubChem Compound
176871
ChemSpider
154045
ChEBI
53509
ChEMBL
CHEMBL1079742
Wikipedia
Erlotinib
Predicted Properties
PropertyValueSource
Water Solubility0.00891 mg/mLALOGPS
logP3.13ALOGPS
logP3.2ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)16.14ChemAxon
pKa (Strongest Basic)4.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.73 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity107.79 m3·mol-1ChemAxon
Polarizability43.44 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon