Lexacalcitol
Star0
Identification
- Generic Name
- Lexacalcitol
- DrugBank Accession Number
- DB03451
- Background
Lexacalcitol is a solid. This compound belongs to the vitamin D and derivatives class of chemicals. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. It is known to target the vitamin D3 receptor.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 460.689
Monoisotopic: 460.355260024 - Chemical Formula
- C29H48O4
- Synonyms
- Lexacalcitol
- External IDs
- KH-1060
- KH1060
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UVitamin D3 receptor Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbatacept The risk or severity of adverse effects can be increased when Abatacept is combined with Lexacalcitol. Adalimumab The risk or severity of adverse effects can be increased when Adalimumab is combined with Lexacalcitol. Adenovirus type 7 vaccine live The risk or severity of infection can be increased when Adenovirus type 7 vaccine live is combined with Lexacalcitol. Aldesleukin The risk or severity of adverse effects can be increased when Aldesleukin is combined with Lexacalcitol. Alefacept The risk or severity of adverse effects can be increased when Alefacept is combined with Lexacalcitol. - 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 / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homopolycyclic compound / Cyclic alcohol / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Secondary alcohol / Tertiary alcohol
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Vitamin D3 and derivatives (LMST03020432)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9G3DCA3958
- CAS number
- 131875-08-6
- InChI Key
- KLZOTDOJMRMLDX-YBBVPDDNSA-N
- InChI
- InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
- IUPAC Name
- (1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
- SMILES
- [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@@H](C)OCCCC(O)(CC)CC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 73896915
- PubChem Substance
- 46505581
- ChemSpider
- 4450786
- ChEMBL
- CHEMBL432600
- ZINC
- ZINC000004474609
- PDBe Ligand
- KH1
- PDB Entries
- 1ie8
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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
Property Value Source Water Solubility 0.00632 mg/mL ALOGPS logP 5.69 ALOGPS logP 4.36 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 14.25 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.92 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 137.52 m3·mol-1 Chemaxon Polarizability 55.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9825 Blood Brain Barrier + 0.8764 Caco-2 permeable + 0.5348 P-glycoprotein substrate Substrate 0.8271 P-glycoprotein inhibitor I Inhibitor 0.5587 P-glycoprotein inhibitor II Non-inhibitor 0.6424 Renal organic cation transporter Non-inhibitor 0.7928 CYP450 2C9 substrate Non-substrate 0.8756 CYP450 2D6 substrate Non-substrate 0.8889 CYP450 3A4 substrate Substrate 0.7634 CYP450 1A2 substrate Non-inhibitor 0.8778 CYP450 2C9 inhibitor Non-inhibitor 0.8063 CYP450 2D6 inhibitor Non-inhibitor 0.9208 CYP450 2C19 inhibitor Non-inhibitor 0.8213 CYP450 3A4 inhibitor Non-inhibitor 0.7708 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5959 Ames test Non AMES toxic 0.9049 Carcinogenicity Non-carcinogens 0.928 Biodegradation Not ready biodegradable 0.9741 Rat acute toxicity 3.4928 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8888 hERG inhibition (predictor II) Non-inhibitor 0.5623
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00ou-0212900000-a869eaeaf2d2810171dd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0000900000-e914f901fcc22f1f8f4c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-3205900000-3f236bb31f520c7c377b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0502900000-1e991631d4158e1fa80b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00ri-0607900000-931dfd3b72635d213038 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kk-0965000000-1fd07c12793f73b6e7cd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.50215 predictedDeepCCS 1.0 (2019) [M+H]+ 214.15535 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.32637 predictedDeepCCS 1.0 (2019)
Targets
![](https://go.drugbank.com/assets/locked/DrugTargets2-682eb846d210ae4bf33ca03febccfb57bb1c61318e699b729e5df4dfab2c5b67.png)
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsVitamin 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
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51