inecalcitol

Ligand id: 7747

Name: inecalcitol

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 60.69
Molecular weight 400.3
XLogP 5.54
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
International Nonproprietary Names
INN number INN
8282 inecalcitol
Synonyms
Names References
TX522 2
Database Links
CAS Registry No. 163217-09-2
ChEMBL Ligand CHEMBL2105107
DrugBank Ligand DB04796
PubChem CID 6915835
Search Google for chemical match using the InChIKey HHGRMHMXKPQNGF-WNSNRMDMSA-N
Search Google for chemicals with the same backbone HHGRMHMXKPQNGF
Search PubMed clinical trials inecalcitol
Search PubMed titles inecalcitol
Search PubMed titles/abstracts inecalcitol
Comments
Inecalcitol is an investigational vitamin D receptor agonist. It is an analogue the naturally occurring active metabolite of vitamin D, 1,25-dihydroxyvitamin D3 (calcitrol).