(2S,4S)-ketoconazole

Ligand id: 8871

Name: (2S,4S)-ketoconazole

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 69.06
Molecular weight 530.15
XLogP 3.39
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[4-[4-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Database Links
CAS Registry No. 79156-75-5 (source: PubChem)
ChEMBL Ligand CHEMBL319160
PubChem CID 638701
RCSB PDB Ligand KTN
Search Google for chemical match using the InChIKey XMAYWYJOQHXEEK-JYFHCDHNSA-N
Search Google for chemicals with the same backbone XMAYWYJOQHXEEK
Search UniChem for chemical match using the InChIKey XMAYWYJOQHXEEK-JYFHCDHNSA-N
Search UniChem for chemicals with the same backbone XMAYWYJOQHXEEK
Comments
This is a stereoisomer of ketoconazole.