K-80003

Ligand id: 10347

Name: K-80003

Structure and Physico-chemical Properties

2D Structure
Click here for structure editor
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 37.3
Molecular weight 336.15
XLogP 6.32
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
Comments
K-80003 ia a retinoid X receptor-α (RXRα) modulator [1] that can attenuate atherosclerotic plaque progression and destabilization in the ApoE-/- mouse model. Structurally, K-80003 is an analogue of the NSAID sulindac, but it lacks the COX inhibitory activity of the parent molecule [1].
Database Links
CAS Registry No. 1292821-90-9 (source: PubChem)
GtoPdb PubChem SID 381745028
PubChem CID 46224594
RCSB PDB Ligand 7A4
Search Google for chemical match using the InChIKey QCXBVGNDRYQVJO-GRSHGNNSSA-N
Search Google for chemicals with the same backbone QCXBVGNDRYQVJO
Search UniChem for chemical match using the InChIKey QCXBVGNDRYQVJO-GRSHGNNSSA-N
Search UniChem for chemicals with the same backbone QCXBVGNDRYQVJO