SIMOTINIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 58K797D5IK

Structure
InChI Key OXWUWXCJDBRCCG-UHFFFAOYSA-N
Smile COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2
InChI
InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26ClFN4O4
Molecular Weight 500.96
AlogP 4.39
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 77.97
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 inhibitor PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3545235
FDA SRS 58K797D5IK
Guide to Pharmacology 7640
ZINC ZINC000137136675
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