1,25-dihydroxyvitamin D3

Ligand Id: 2779
Ligand name 1,25-dihydroxyvitamin D3

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 60.69
Molecular weight 416.33
XLogP 6.75
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Metabolite or derivative
Approved drug? Yes (source: FDA (1978))
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-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
4393 calcitriol
Synonyms
(1α,25-dihydroxy- vitamin D3)
1α,25-(OH)2D3
1,25-dihydroxycholecalciferol
calcitriol
Database Links
CAS Registry No. 32222-06-3
ChEBI CHEBI:17823
ChEMBL Ligand CHEMBL846
DrugBank Ligand DB00136
NURSA Ligand li27
PubChem CID 5280453
RCSB PDB Ligand VDX
Search Google for chemical match using the InChIKey GMRQFYUYWCNGIN-NKMMMXOESA-N
Search Google for chemicals with the same backbone GMRQFYUYWCNGIN
Search PubMed clinical trials calcitriol
Search PubMed titles calcitriol
Search PubMed titles/abstracts calcitriol
Wikipedia Calcitriol
ZINC ZINC03924790
Comments
Vitamin D receptor agonist. Calcitrol is the active form of vitamin D found in the body.