CALCIFEDIOL

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Trade Names:
Synonyms:
Status: Approved (1980)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A11CC06
UNII: T0WXW8F54E

Structure
InChI Key JWUBBDSIWDLEOM-DTOXIADCSA-N
Smile C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O
InChI
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46O3
Molecular Weight 418.66
AlogP 6.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Vitamin D receptor agonist PubMed
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
600 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hyperparathyroidism, Secondary 4 D006962 ClinicalTrials
Myocardial Infarction 3 D009203 ClinicalTrials
Sleep Apnea, Obstructive 2 D020181 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Acute Kidney Injury 2 D058186 ClinicalTrials
Vitamin D Deficiency 2 D014808 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
14.58
Investigations
10.42
Metabolism and nutrition disorders
10.42
Renal and urinary disorders
10.42
Immune system disorders
8.33
Respiratory, thoracic and mediastinal disorders
8.33
Skin and subcutaneous tissue disorders
8.33
Blood and lymphatic system disorders
6.25
Nervous system disorders
6.25
Vascular disorders
6.25
Cardiac disorders
4.17
Infections and infestations
4.17
Gastrointestinal disorders
2.08

Cross References

Resources Reference
CAS NUMBER 19356-17-3
ChEBI 17933
ChEMBL CHEMBL1040
DrugBank DB00146
DrugCentral 464
EPA CompTox DTXSID0022721
FDA SRS T0WXW8F54E
Human Metabolome Database HMDB0003550
Guide to Pharmacology 6921
KEGG C01561
PDB VDY
PubChem 6441383
SureChEMBL SCHEMBL3296
ZINC ZINC000004474414
CAS NUMBER 19356-17-3
ChEMBL CHEMBL3544909
FDA SRS P6YZ13C99Q
Guide to Pharmacology 6921
PubChem 6441383
SureChEMBL SCHEMBL63580
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