doxercalciferol

Ligand id: 2790

Name: doxercalciferol

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 40.46
Molecular weight 412.33
XLogP 8.69
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
Approved drug? Yes (FDA (2000))
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-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
7878 doxercalciferol
Synonyms
1α-hydroxyvitamin D2 | 1αOHD2  | 1-α-hydroxyergocalciferol
Database Links
CAS Registry No. 54573-75-0 (source: Scifinder)
ChEBI CHEBI:4712
ChEMBL Ligand CHEMBL1200810
GtoPdb PubChem SID 135651481
PubChem CID 5281107
RCSB PDB Ligand V2H
Search Google for chemical match using the InChIKey HKXBNHCUPKIYDM-CGMHZMFXSA-N
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Search PubMed clinical trials doxercalciferol
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Search UniChem for chemical match using the InChIKey HKXBNHCUPKIYDM-CGMHZMFXSA-N
Search UniChem for chemicals with the same backbone HKXBNHCUPKIYDM
Wikipedia Doxercalciferol
Comments
Doxercalciferol is a synthetic analogue of vitamin D2 (ergocalciferol).