lexacalcitol   Click here for help

GtoPdb Ligand ID: 2775

Synonyms: 1α,25-(OH),-20-epi-22-oxa-24,26,27-trishomovitamin D | KH1060
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 69.92
Molecular weight 460.36
XLogP 5.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(CCCOC(C1CCC2C1(C)CCCC2=CC=C1CC(O)CC(C1=C)O)C)(CC)O
Isomeric SMILES CCC(CCCO[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
InChI InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
InChI Key KLZOTDOJMRMLDX-YBBVPDDNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
International Nonproprietary Names Click here for help
INN number INN
7255 lexacalcitol
Synonyms Click here for help
1α,25-(OH),-20-epi-22-oxa-24,26,27-trishomovitamin D | KH1060
Database Links Click here for help
CAS Registry No. 131875-08-6 (source: Scifinder)
ChEMBL Ligand CHEMBL432600
GtoPdb PubChem SID 135650456
PubChem CID 5288670
RCSB PDB Ligand KH1
Search Google for chemical match using the InChIKey KLZOTDOJMRMLDX-YBBVPDDNSA-N
Search Google for chemicals with the same backbone KLZOTDOJMRMLDX
Search PubMed clinical trials lexacalcitol
Search PubMed titles lexacalcitol
Search PubMed titles/abstracts lexacalcitol
Search UniChem for chemical match using the InChIKey KLZOTDOJMRMLDX-YBBVPDDNSA-N
Search UniChem for chemicals with the same backbone KLZOTDOJMRMLDX
SynPHARM 6447 (in complex with Vitamin D receptor)