PEFCALCITOL

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Synonyms
Status
Molecule Category Free-form
UNII KT5224XSHW

Structure

InChI Key SVCSMAZYWOQCBW-NVJMFHFGSA-N
Smiles C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NCC(F)(F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI
InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34F5NO4
Molecular Weight 519.55
AlogP 4.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 78.79
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST Other Other

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3989862
DrugBank DB11786
FDA SRS KT5224XSHW
PubChem 16122802
SureChEMBL SCHEMBL2677532
ZINC ZINC000035308284
CONTENTS