3S,4R-293B

Ligand id: 8610

Name: 3S,4R-293B

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 99.01
Molecular weight 324.11
XLogP 1.23
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
Synonyms
chromanol 239B
Database Links
ChEMBL Ligand CHEMBL44297
PubChem CID 6604863
Search Google for chemical match using the InChIKey HVSJHHXUORMCGK-KGLIPLIRSA-N
Search Google for chemicals with the same backbone HVSJHHXUORMCGK
Search UniChem for chemical match using the InChIKey HVSJHHXUORMCGK-KGLIPLIRSA-N
Search UniChem for chemicals with the same backbone HVSJHHXUORMCGK
Comments
This is an alternative enantiomer of (3R,4S)-293B. The stereo-specific effects of this ligand and the (3R,4S)-293B enantiomer has been reported by Seebohm et al. (2001) [1]. Note that some biological activity data may have been generated using the racemic mixture (chromanol 239B) represented by the 'flat' structure with PubChem CID 656731. Additional partially specified stereo-isomers include CID 44275282 and CID 44275281.