NAV

Elocalcitol

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

Identification

Generic Name
Elocalcitol
DrugBank Accession Number
DB06194
Background

Elocalcitol is a calcitriol analog for inhibition of prostate cell growth; in phase II clinical trial in patients with benign prostate hyperplasia (4/2004).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 442.6489
Monoisotopic: 442.324708825
Chemical Formula
C29H43FO2
Synonyms
  • Elocalcitol
External IDs
  • BXL-628
  • BXL628
  • RO-26-9228
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Investigated for use/treatment in benign prostatic hyperplasia, urinary incontinence, prostate disorders, and infertility.

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UVitamin D3 receptorNot AvailableHumans
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AcetyldigitoxinThe risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when Elocalcitol is combined with Acetyldigitoxin.
AlfacalcidolThe risk or severity of adverse effects can be increased when Alfacalcidol is combined with Elocalcitol.
Aluminum hydroxideThe serum concentration of Aluminum hydroxide can be increased when it is combined with Elocalcitol.
Beclomethasone dipropionateThe therapeutic efficacy of Elocalcitol can be decreased when used in combination with Beclomethasone dipropionate.
BendroflumethiazideThe risk or severity of hypercalcemia can be increased when Bendroflumethiazide is combined with Elocalcitol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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 / Tertiary alcohols / Secondary alcohols / Cyclic alcohols and derivatives / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Alcohol / Aliphatic homopolycyclic compound / Alkyl fluoride / Alkyl halide / Cyclic alcohol / Hydrocarbon derivative / Organic oxygen compound / Organofluoride / Organohalogen compound / Organooxygen compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2WDS5F2V6Q
CAS number
199798-84-0
InChI Key
LRLWXBHFPGSUOX-GJQYOBCGSA-N
InChI
InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
IUPAC Name
(1R,3Z,5S)-3-{2-[(3aS,7E,7aS)-3-[(2S,4E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-3a-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-7-ylidene]ethylidene}-5-fluoro-4-methylidenecyclohexan-1-ol
SMILES
CCC(O)(CC)\C=C\C[C@H](C)C1=CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@@](F)([H])C1=C

References

General References
Not Available
PubChem Compound
11396600
ChemSpider
9571500
ZINC
ZINC000004802676

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00185 mg/mLALOGPS
logP7.2ALOGPS
logP5.68Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)15.08Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity135.7 m3·mol-1Chemaxon
Polarizability52.81 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9704
Caco-2 permeable+0.8011
P-glycoprotein substrateSubstrate0.747
P-glycoprotein inhibitor INon-inhibitor0.5284
P-glycoprotein inhibitor IINon-inhibitor0.5993
Renal organic cation transporterNon-inhibitor0.826
CYP450 2C9 substrateNon-substrate0.8756
CYP450 2D6 substrateNon-substrate0.8816
CYP450 3A4 substrateSubstrate0.7482
CYP450 1A2 substrateNon-inhibitor0.8264
CYP450 2C9 inhibitorNon-inhibitor0.8116
CYP450 2D6 inhibitorNon-inhibitor0.8711
CYP450 2C19 inhibitorNon-inhibitor0.7944
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5081
Ames testNon AMES toxic0.8776
CarcinogenicityNon-carcinogens0.8588
BiodegradationNot ready biodegradable1.0
Rat acute toxicity3.4000 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7962
hERG inhibition (predictor II)Inhibitor0.5165
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0903500000-2ad0637fab8b32b22e3f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0000900000-63c926255783a5ab61b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xu-2004900000-c9332eca73a432151909
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002s-1923400000-f355aadc8e395f10551b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001d-3591300000-85c3625f04cc1b369555
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-4309300000-ad8bf5f323965b563164
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.86507
predicted
DeepCCS 1.0 (2019)
[M+H]+208.68996
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.36156
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Vitamin D3 receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. Transcription factor that mediates the action of vitamin D3 by controlling the expression of hormone sensitive genes. Recruited to promoters via its interaction with BAZ1B...
Gene Name
VDR
Uniprot ID
P11473
Uniprot Name
Vitamin D3 receptor
Molecular Weight
48288.64 Da
References
  1. Adorini L, Penna G, Amuchastegui S, Cossetti C, Aquilano F, Mariani R, Fibbi B, Morelli A, Uskokovic M, Colli E, Maggi M: Inhibition of prostate growth and inflammation by the vitamin D receptor agonist BXL-628 (elocalcitol). J Steroid Biochem Mol Biol. 2007 Mar;103(3-5):689-93. Epub 2007 Jan 22. [Article]

Drug created at March 19, 2008 16:16 / Updated at February 21, 2021 18:52