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Details

Stereochemistry ACHIRAL
Molecular Formula C25H26ClFN4O4
Molecular Weight 500.95
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SIM-6802

SMILES

COC1=C(OCCN2CC3(CC3)C4(C2)OCCO4)C=C5C(NC6=CC(Cl)=C(F)C=C6)=NC=NC5=C1

InChI

InChIKey=OXWUWXCJDBRCCG-UHFFFAOYSA-N
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)

HIDE SMILES / InChI

Approval Year

Name Type Language
SIM-6802
Common Name English
4-QUINAZOLINAMINE, N-(3-CHLORO-4-FLUOROPHENYL)-6-(2-(5,8-DIOXA-10-AZADISPIRO(2.0.4.3)UNDEC-10-YL)ETHOXY)-7-METHOXY-
Systematic Name English
SIMOTINIB
Common Name English
Code System Code Type Description
PUBCHEM
16735117
Created by admin on Tue Oct 22 17:25:41 UTC 2019 , Edited by admin on Tue Oct 22 17:25:41 UTC 2019
PRIMARY
CAS
944258-89-3
Created by admin on Tue Oct 22 17:25:41 UTC 2019 , Edited by admin on Tue Oct 22 17:25:41 UTC 2019
PRIMARY
ChEMBL
CHEMBL3545235
Created by admin on Tue Oct 22 17:25:41 UTC 2019 , Edited by admin on Tue Oct 22 17:25:41 UTC 2019
PRIMARY
IUPHAR
7640
Created by admin on Tue Oct 22 17:25:41 UTC 2019 , Edited by admin on Tue Oct 22 17:25:41 UTC 2019
PRIMARY