Seocalcitol
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Identification
- Generic Name
- Seocalcitol
- DrugBank Accession Number
- DB04258
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 454.6844
Monoisotopic: 454.344695338 - Chemical Formula
- C30H46O3
- Synonyms
- (5Z,7E,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestapentaene-1,3,25-triol
- Seocalcitol
- External IDs
- CB-1089
- EB-1089
- EB1089
Pharmacology
- Indication
Not Available
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- 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 softwareAcetyldigitoxin The risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when Seocalcitol is combined with Acetyldigitoxin. Alfacalcidol The risk or severity of adverse effects can be increased when Alfacalcidol is combined with Seocalcitol. Aluminum hydroxide The serum concentration of Aluminum hydroxide can be increased when it is combined with Seocalcitol. Ambroxol The risk or severity of methemoglobinemia can be increased when Seocalcitol is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Seocalcitol is combined with Articaine. - 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 / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homopolycyclic compound / Cyclic alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Secondary alcohol / Tertiary alcohol / Triterpenoid
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Vitamin D3 and derivatives (LMST03020449)
- Affected organisms
- Humans and other mammals
Chemical Identifiers
- UNII
- Q0OZ0D9223
- CAS number
- 134404-52-7
- InChI Key
- LVLLALCJVJNGQQ-SEODYNFXSA-N
- InChI
- InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
- IUPAC Name
- (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-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)\C=C\C=C\C(O)(CC)CC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 20055510
- PubChem Substance
- 46507218
- ChemSpider
- 4450374
- ChEMBL
- CHEMBL1908376
- ZINC
- ZINC000003925433
- PDBe Ligand
- EB1
- PDB Entries
- 1s0z
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 3 Terminated Educational/Counseling/Training Neoplasms, Hepatic 1 Not Available Terminated Educational/Counseling/Training Neoplasms, Hepatic 1
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 0.00382 mg/mL ALOGPS logP 6.59 ALOGPS logP 5.27 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 14.39 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 142.26 m3·mol-1 Chemaxon Polarizability 56.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9932 Blood Brain Barrier + 0.9064 Caco-2 permeable + 0.7586 P-glycoprotein substrate Substrate 0.782 P-glycoprotein inhibitor I Non-inhibitor 0.6259 P-glycoprotein inhibitor II Non-inhibitor 0.6716 Renal organic cation transporter Non-inhibitor 0.8359 CYP450 2C9 substrate Non-substrate 0.8427 CYP450 2D6 substrate Non-substrate 0.8969 CYP450 3A4 substrate Substrate 0.7277 CYP450 1A2 substrate Non-inhibitor 0.8674 CYP450 2C9 inhibitor Non-inhibitor 0.8597 CYP450 2D6 inhibitor Non-inhibitor 0.9287 CYP450 2C19 inhibitor Non-inhibitor 0.8098 CYP450 3A4 inhibitor Non-inhibitor 0.657 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5196 Ames test Non AMES toxic 0.9398 Carcinogenicity Non-carcinogens 0.8961 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 4.2195 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8284 hERG inhibition (predictor II) Non-inhibitor 0.7689
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0670-0232900000-81bf8e59d69b7be561f1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0001900000-d1ac4c1e68b4b153d303 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udr-1206900000-0c9feed9f9f5294f79e4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-3564900000-5a9523711642b2bd21f9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0arr-2707900000-640276953c064221e529 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pvi-0394200000-0e6962b9cf1b4f4498ed 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]- 230.30666 predictedDeepCCS 1.0 (2019) [M+H]+ 231.99597 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.15282 predictedDeepCCS 1.0 (2019)
Targets
![](https://go.drugbank.com/assets/locked/DrugTargets2-682eb846d210ae4bf33ca03febccfb57bb1c61318e699b729e5df4dfab2c5b67.png)
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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