lunacalcipol   Click here for help

GtoPdb Ligand ID: 11382

Synonyms: CTA-018 | CTA018 | CTA018/MT2832
Compound class: Synthetic organic
Comment: Lunacalcipol (CTA018) is a vitamin D analogue.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 82.98
Molecular weight 474.28
XLogP 5.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC=C3[C@@H](C/C=C/S(=O)(=O)C(C)(C)C)C)C)/C1
Isomeric SMILES O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC=C3[C@@H](C/C=C/S(=O)(=O)C(C)(C)C)C)C)/C1
InChI InChI=1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1
InChI Key RFQHCLMGLJGZNV-UXXOMSPDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
International Nonproprietary Names Click here for help
INN number INN
9241 lunacalcipol
Synonyms Click here for help
CTA-018 | CTA018 | CTA018/MT2832
Database Links Click here for help
BindingDB Ligand 50023361
CAS Registry No. 250384-82-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL2105705
GtoPdb PubChem SID 440816751
PubChem CID 10672195
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