CALCIPOTRIENE

Search structure
Trade Names:
Synonyms:
Status: Approved (1993)
Entry Type: Small molecule
Molecule Category: Parent
UNII: 143NQ3779B

Structure
InChI Key LWQQLNNNIPYSNX-UROSTWAQSA-N
Smile C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H40O3
Molecular Weight 412.61
AlogP 5.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 60.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Vitamin D receptor agonist PubMed Wikipedia
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 - 95

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Eczema 2 D004485 ClinicalTrials
Radiodermatitis 2 D011855 ClinicalTrials
Acne Vulgaris 2 D000152 ClinicalTrials
Skin Diseases 2 D012871 ClinicalTrials
Dermatitis, Atopic 2 D003876 ClinicalTrials
Scleroderma, Localized 1 D012594 ClinicalTrials
Vitiligo 1 D014820 ClinicalTrials
Scleroderma, Localized 1 D012594 ClinicalTrials
Keratosis, Actinic 0 D055623 ClinicalTrials
Carcinoma, Squamous Cell 0 D002294 ClinicalTrials

Related Entries

MCS

Scaffolds

Mixture

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Skin and subcutaneous tissue disorders
23.09
Injury, poisoning and procedural complications
22.83
General disorders and administration site conditions
21.43
Immune system disorders
6.51
Nervous system disorders
3.83
Investigations
2.42
Cardiac disorders
2.04
Product issues
2.04

Cross References

Resources Reference
CAS NUMBER 112965-21-6
ChEBI 50749
ChEMBL CHEMBL1200666
DrugBank DB02300
DrugCentral 465
EPA CompTox DTXSID0046648
FDA SRS 143NQ3779B
Human Metabolome Database HMDB0015567
Guide to Pharmacology 2778
KEGG D01125
PDB MC9
PubChem 5288783
SureChEMBL SCHEMBL2853
ZINC ZINC000003921872
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