compound 9 [Kumar et al., 2019]

Ligand id: 10448

Name: compound 9 [Kumar et al., 2019]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 37.38
Molecular weight 263.07
XLogP 2.17
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-(4-Chlorophenyl)-N-(3-oxo-cyclohex-1-enyl)acetamide
Comments
Compound 9 is an example of a new chemotype (with a cyclic enaminone structural scaffold) for selective COX2 inhibitors (COXIBs) [1]. It is hoped that this new chemotype will be devoid of the side effects related to the sulfonamide/sulfonate group common in existing COXIB drugs, and thus lead the way to overcoming the adverse cardiovascular effects that have led to the withdrawl of some existing COXIBs from use in the clinic (rofecoxib and valdecoxib).
Database Links
GtoPdb PubChem SID 385612208
Search Google for chemical match using the InChIKey UOYMKJRPIIMBTR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UOYMKJRPIIMBTR
Search UniChem for chemical match using the InChIKey UOYMKJRPIIMBTR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UOYMKJRPIIMBTR