elocalcitol   Click here for help

GtoPdb Ligand ID: 2785

Synonyms: 1α-fluoro-16-ene-20-epi-23-ene-26,27-bishomo-25-hydroxyvitamin D3 | BXL 628 | BXL628 | Ro-26-9228
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 40.46
Molecular weight 442.32
XLogP 6.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C=CCC(C1=CCC2C1(C)CCCC2=CC=C1CC(O)CC(C1=C)F)C)(CC)O
Isomeric SMILES CCC(/C=C/C[C@@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)F)C)(CC)O
InChI InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
InChI Key LRLWXBHFPGSUOX-GJQYOBCGSA-N
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Vitamin D receptor Rn Agonist Agonist 8.2 pIC50 - 1
pIC50 8.2 [1]