NAV

Seocalcitol

Identification

Generic Name
Seocalcitol
DrugBank Accession Number
DB04258
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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.
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AcetyldigitoxinThe risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when Seocalcitol is combined with Acetyldigitoxin.
AlfacalcidolThe risk or severity of adverse effects can be increased when Alfacalcidol is combined with Seocalcitol.
Aluminum hydroxideThe serum concentration of Aluminum hydroxide can be increased when it is combined with Seocalcitol.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Seocalcitol is combined with Ambroxol.
ArticaineThe 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
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);">
PhaseStatusPurposeConditionsCount
3TerminatedEducational/Counseling/TrainingNeoplasms, Hepatic1
Not AvailableTerminatedEducational/Counseling/TrainingNeoplasms, Hepatic1

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 Solubility0.00382 mg/mLALOGPS
logP6.59ALOGPS
logP5.27Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)14.39Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity142.26 m3·mol-1Chemaxon
Polarizability56.19 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.9064
Caco-2 permeable+0.7586
P-glycoprotein substrateSubstrate0.782
P-glycoprotein inhibitor INon-inhibitor0.6259
P-glycoprotein inhibitor IINon-inhibitor0.6716
Renal organic cation transporterNon-inhibitor0.8359
CYP450 2C9 substrateNon-substrate0.8427
CYP450 2D6 substrateNon-substrate0.8969
CYP450 3A4 substrateSubstrate0.7277
CYP450 1A2 substrateNon-inhibitor0.8674
CYP450 2C9 inhibitorNon-inhibitor0.8597
CYP450 2D6 inhibitorNon-inhibitor0.9287
CYP450 2C19 inhibitorNon-inhibitor0.8098
CYP450 3A4 inhibitorNon-inhibitor0.657
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5196
Ames testNon AMES toxic0.9398
CarcinogenicityNon-carcinogens0.8961
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity4.2195 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8284
hERG inhibition (predictor II)Non-inhibitor0.7689
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/MSsplash10-0670-0232900000-81bf8e59d69b7be561f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-d1ac4c1e68b4b153d303
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-1206900000-0c9feed9f9f5294f79e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3564900000-5a9523711642b2bd21f9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0arr-2707900000-640276953c064221e529
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pvi-0394200000-0e6962b9cf1b4f4498ed
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]-230.30666
predicted
DeepCCS 1.0 (2019)
[M+H]+231.99597
predicted
DeepCCS 1.0 (2019)
[M+Na]+238.15282
predicted
DeepCCS 1.0 (2019)

Targets

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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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51