MAXACALCITOL

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Synonyms
OCT
Status
Molecule Category Free-form
UNII N2UJM5NBF6
EPA CompTox DTXSID4048648

Structure

InChI Key DTXXSJZBSTYZKE-ZDQKKZTESA-N
Smiles C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H42O4
Molecular Weight 418.62
AlogP 4.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 69.92
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 1
0.855-159.7 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.855-159.7 22.6 - - -

Related Entries

Cross References

Resources Reference
ChEBI 31801
ChEMBL CHEMBL333950
DrugCentral 1638
FDA SRS N2UJM5NBF6
Guide to Pharmacology 2784
PDB MCZ
PubChem 6398761
SureChEMBL SCHEMBL17975926
ZINC ZINC000004474617
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