calcipotriol

Ligand id: 2778

Name: calcipotriol

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 60.69
Molecular weight 412.3
XLogP 5.82
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
International Nonproprietary Names
INN number INN
6376 calcipotriol
Synonyms
Dovonex®
MC903
Database Links
CAS Registry No. 112965-21-6
ChEBI CHEBI:50749
ChEMBL Ligand CHEMBL1200666
DrugBank Ligand DB02300
PubChem CID 5288783
RCSB PDB Ligand MC9
Search Google for chemical match using the InChIKey LWQQLNNNIPYSNX-UROSTWAQSA-N
Search Google for chemicals with the same backbone LWQQLNNNIPYSNX
Search PubMed clinical trials calcipotriol
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Wikipedia Calcipotriol
Comments
Calcipotriol is a synthetic analogue of vitamin D, and acts as an agonist at the vitamin D receptor. Neither the US FDA or the European Medicines Agency hold information on the approval of this drug.