ERLOTINIB HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII DA87705X9K
EPA CompTox DTXSID10171412
Parent Compound: ERLOTINIB

Structure

InChI Key GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Smiles C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24ClN3O4
Molecular Weight 429.9
AlogP 3.41
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 74.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 15-420 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 40 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 70-420 - - -
Mus musculus
- 40 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648

Cross References

Resources Reference
ChEBI 53509
ChEMBL CHEMBL1079742
FDA SRS DA87705X9K
Guide to Pharmacology 4920
PDB AQ4
PubChem 176871
SureChEMBL SCHEMBL18562
ZINC ZINC01546066
CONTENTS