Tacalcitol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Tacalcitol
Accession Number
DB13689
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
C2W72OJ5ZU
CAS number
57333-96-7
Weight
Average: 416.646
Monoisotopic: 416.329045277
Chemical Formula
C27H44O3
InChI Key
BJYLYJCXYAMOFT-RSFVBTMBSA-N
InChI
InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1
IUPAC Name
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
SMILES
CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
1alpha-Hydroxyvitamin D5The risk or severity of adverse effects can be increased when 1alpha-Hydroxyvitamin D5 is combined with Tacalcitol.
AcetyldigitoxinThe risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when Tacalcitol is combined with Acetyldigitoxin.
AcetyldigoxinThe risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when Tacalcitol is combined with Acetyldigoxin.
AldosteroneThe therapeutic efficacy of Tacalcitol can be decreased when used in combination with Aldosterone.
AlfacalcidolThe risk or severity of adverse effects can be increased when Alfacalcidol is combined with Tacalcitol.
Aluminum hydroxideThe serum concentration of Aluminum hydroxide can be increased when it is combined with Tacalcitol.
Beclomethasone dipropionateThe therapeutic efficacy of Tacalcitol can be decreased when used in combination with Beclomethasone dipropionate.
BecocalcidiolThe risk or severity of adverse effects can be increased when Becocalcidiol is combined with Tacalcitol.
BendroflumethiazideThe risk or severity of hypercalcemia can be increased when Bendroflumethiazide is combined with Tacalcitol.
BenzthiazideThe risk or severity of hypercalcemia can be increased when Benzthiazide is combined with Tacalcitol.
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
4446823
BindingDB
50441892
ChEMBL
CHEMBL2105611
Wikipedia
Tacalcitol
ATC Codes
D05AX04 — Tacalcitol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0105 mg/mLALOGPS
logP5.36ALOGPS
logP4.51ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)14.39ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.29 m3·mol-1ChemAxon
Polarizability51.11 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Vitamin D and derivatives
Direct Parent
Vitamin D and derivatives
Alternative Parents
Triterpenoids / Secondary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
Substituents
Triterpenoid / Cyclic alcohol / Secondary alcohol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Alcohol / Aliphatic homopolycyclic compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Vitamin D3 and derivatives (LMST03020256)

Drug created on June 23, 2017 14:46 / Updated on November 02, 2018 07:44