ICOTINIB

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01EB08
UNII: 9G6U5L461Q

Structure
InChI Key QQLKULDARVNMAL-UHFFFAOYSA-N
Smile C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChI
InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21N3O4
Molecular Weight 391.43
AlogP 3.16
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 74.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 inhibitor PubMed PubMed PubMed
Primary Target
epidermal growth factor receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 2-45 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lung Neoplasms 3 D008175 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Psoriasis 2 D011565 ClinicalTrials
Carcinoma 2 D002277 ClinicalTrials
Nasopharyngeal Neoplasms 2 D009303 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Bronchial Neoplasms 2 D001984 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Adenocarcinoma of Lung 2 D000077192 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials

Related Entries

MCS

Scaffolds

UNKNOWN

Cross References

Resources Reference
CAS NUMBER 610798-31-7
ChEMBL CHEMBL2087361
DrugBank DB11737
DrugCentral 5209
EPA CompTox DTXSID20209952
FDA SRS 9G6U5L461Q
Guide to Pharmacology 7641
PharmGKB PA166114460
PubChem 22024915
SureChEMBL SCHEMBL5843603
ZINC ZINC000043207566
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