cetilistat   Click here for help

GtoPdb Ligand ID: 11433

Synonyms: ATL-962 | ATL962 | Oblean®
Approved drug
cetilistat is an approved drug (Japan (213))
Compound class: Synthetic organic
Comment: Cetilistat (ATL-962) is an orally active anti-obesity drug, that was designed to inhibit gastrointestinal and pancreatic lipases [1-2]. Its mechanism of action is similar to that of orlistat.
SARS-CoV-2: in a large scale screen of approved drugs, cetilistat exhibited potent in vitro anti-SARS-CoV-2 activity (EC50 1.13 μM in a plaque reduction assay) and dose-dependently reduced viral load [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 16
Topological polar surface area 52.33
Molecular weight 401.29
XLogP 10.74
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C
Isomeric SMILES CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C
InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
InChI Key MVCQKIKWYUURMU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (Japan (213))
IUPAC Name Click here for help
2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one
International Nonproprietary Names Click here for help
INN number INN
8461 cetilistat
Synonyms Click here for help
ATL-962 | ATL962 | Oblean®
Database Links Click here for help
CAS Registry No. 282526-98-1 (source: WHO INN record)
DrugBank Ligand DB06586
GtoPdb PubChem SID 440816802
PubChem CID 9952916
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