Structure

InChI Key LPFWVDIFUFFKJU-UHFFFAOYSA-N
Smile C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
InChI
InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21Cl2FN4O3
Molecular Weight 491.35
AlogP 5.38
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 76.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor inhibitor PubMed
Primary Target
epidermal growth factor receptor
erb-b2 receptor tyrosine kinase 2
erb-b2 receptor tyrosine kinase 4
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0-4 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 2 D001943 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Adenocarcinoma of Lung 2 D000077192 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Stomach Neoplasms 1 D013274 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1092364-38-9
ChEMBL CHEMBL3545154
DrugBank DB12114
EPA CompTox DTXSID80148853
FDA SRS OEI6OOU6IK
Guide to Pharmacology 7903
PubChem 25127713
SureChEMBL SCHEMBL3391764
ZINC ZINC000095930125