NAV

Apomine

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

Identification

Generic Name
Apomine
DrugBank Accession Number
DB12276
Background

Apomine has been used in trials studying the treatment of Osteoporosis and Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 562.665
Monoisotopic: 562.31882801
Chemical Formula
C28H52O7P2
Synonyms
  • tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl-1,1-biphosphonate
External IDs
  • SR 9223I
  • SR-45023A
  • SR-9223I
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Bisphosphonates
Direct Parent
Bisphosphonates
Alternative Parents
Phenylpropanes / Phenols / Dialkyl alkylphosphonates / Phosphonic acid esters / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzenoid / Bisphosphonate / Dialkyl alkylphosphonate / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphorus compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JQ95208805
CAS number
126411-13-0
InChI Key
YLJOVCWVJCDPLN-UHFFFAOYSA-N
InChI
InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3
IUPAC Name
bis(propan-2-yl) {1-[bis(propan-2-yloxy)phosphoryl]-2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl}phosphonate
SMILES
CC(C)OP(=O)(OC(C)C)C(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C

References

General References
Not Available
PubChem Compound
176405
PubChem Substance
347828546
ChemSpider
153644

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific2
1, 2TerminatedTreatmentOsteoporosis1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.024 mg/mLALOGPS
logP5.53ALOGPS
logP7.71Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.75Chemaxon
pKa (Strongest Basic)-5.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area91.29 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity151.23 m3·mol-1Chemaxon
Polarizability61.56 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05xs-2210290000-36d421723b635b080b92
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000290000-4de7f81d5701ff087363
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0300090000-aee0b57559623c4335c0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2309400000-352ef0845b2c106fe3b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-1400490000-f29624404a83d5d3b0b3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0302900000-637fb32df765a2a468f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0405900000-715561e3983771bbd0f7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-234.66461
predicted
DeepCCS 1.0 (2019)
[M+H]+237.06018
predicted
DeepCCS 1.0 (2019)
[M+Na]+242.97337
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:48 / Updated at June 12, 2020 16:53