NAV

Maxacalcitol

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

Identification

Generic Name
Maxacalcitol
DrugBank Accession Number
DB06272
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 418.6093
Monoisotopic: 418.308309832
Chemical Formula
C26H42O4
Synonyms
  • Maxacalcitol
External IDs
  • SCH 209579
  • SCH-209579
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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
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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
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interactions in your software
AcetyldigitoxinThe risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when Maxacalcitol is combined with Acetyldigitoxin.
AlfacalcidolThe risk or severity of adverse effects can be increased when Alfacalcidol is combined with Maxacalcitol.
Aluminum hydroxideThe serum concentration of Aluminum hydroxide can be increased when it is combined with Maxacalcitol.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Maxacalcitol is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Maxacalcitol is combined with Articaine.
Food Interactions
Not Available

Products

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International/Other Brands
Oxarol

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 (LMST03020060)
Affected organisms
Not Available

Chemical Identifiers

UNII
N2UJM5NBF6
CAS number
103909-75-7
InChI Key
DTXXSJZBSTYZKE-ZDQKKZTESA-N
InChI
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
IUPAC Name
(1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
SMILES
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)OCCC(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C

References

General References
Not Available
ChemSpider
4911262
BindingDB
50124417
ChEBI
31801
ChEMBL
CHEMBL333950
ZINC
ZINC000004474617
PDBe Ligand
MCZ
PDB Entries
3b0t

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentHemodialysis Treatment / Secondary Hyperparathyroidism (SHPT)1
2CompletedTreatmentDialysis Dependent Chronic Kidney Disease / Secondary Hyperparathyroidism (SHPT)1
2CompletedTreatmentHemodialysis Treatment / Secondary Hyperparathyroidism (SHPT)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
PropertyValueSource
Water Solubility0.015 mg/mLALOGPS
logP4.5ALOGPS
logP2.79Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.34Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.92 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity123.83 m3·mol-1Chemaxon
Polarizability50.09 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/MSsplash10-0fsi-0039700000-8b337d2d0845cf7dd095
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-1504900000-28aa5b61c44508a3804a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-017s-1129100000-74935a06faba8ef3e28f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ow-3149100000-0b2d19b8b708f675f4cc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-054n-0419000000-80d3088d1f6a919a39c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-1792000000-92567694a932df3158b9
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]-214.6912683
predicted
DarkChem Lite v0.1.0
[M-H]-207.93977
predicted
DeepCCS 1.0 (2019)
[M+H]+211.4898683
predicted
DarkChem Lite v0.1.0
[M+H]+209.69032
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.8842683
predicted
DarkChem Lite v0.1.0
[M+Na]+215.7498
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:20 / Updated at February 21, 2021 18:52