LUNACALCIPOL

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Synonyms
Status
Molecule Category Free-form
UNII XN4TL6M50Z

Structure

InChI Key RFQHCLMGLJGZNV-UXXOMSPDSA-N
Smiles C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H42O4S
Molecular Weight 474.71
AlogP 5.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 74.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 24 Cytochrome P450 family 24A Cytochrome P450 24A1
- 27 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 27 - - -

Target Conservation

Protein: Vitamin D receptor
Description: Vitamin D3 receptor
Organism : Homo sapiens
P11473 ENSG00000111424

Cross References

Resources Reference
ChEMBL CHEMBL2105705
FDA SRS XN4TL6M50Z
PubChem 10672195
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