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


Summary Biological activity References Structure Similar ligands
Classification
Compound class Metabolite or derivative
Approved drug? Yes (source: DrugBank)
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
1,25-dihydroxycholecalciferol
(1α,25-dihydroxy- vitamin D3)
1α,25-(OH)2D3
calcitriol
Database Links
CAS Registry No. 32222-06-3
ChEMBL Ligand 520997, 401398, 364651, 104670, 104732, 155104, 155405, 161295, 163252, 180029, 181240, 185466, 225262, 249278, 290468, 303957, 293546
DrugBank Ligand DB00136
NURSA Ligand li27
PubChem CID 134070
RCSB PDB Ligand VDX
Search on ChemSpider GMRQFYUYWCNGIN-NKMMMXOESA-N
Wikipedia Calcitriol
ZINC ZINC03924790

Please note: some links may refer to related isomers. For more details please contact: curators@iuphar-db.org