NAV

Biphenyl dimethyl dicarboxylate

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

Identification

Generic Name
Biphenyl dimethyl dicarboxylate
DrugBank Accession Number
DB12475
Background

Nissel has been investigated for the treatment of Chronic Liver Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 270.284
Monoisotopic: 270.089208931
Chemical Formula
C16H14O4
Synonyms
  • Dimethyl 4,4'-biphenyldicarboxylate
  • Nissel
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Benzoic acid esters / Benzoyl derivatives / Dicarboxylic acids and derivatives / Methyl esters / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Methyl ester
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K61BXA0U9C
CAS number
792-74-5
InChI Key
BKRIRZXWWALTPU-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3
IUPAC Name
4,4'-dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate
SMILES
COC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OC

References

General References
Not Available
PubChem Compound
13099
PubChem Substance
347828713
ChemSpider
12551
ZINC
ZINC000000132343

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentChronic Liver Disease1

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 Solubility0.00577 mg/mLALOGPS
logP3.36ALOGPS
logP3.63Chemaxon
logS-4.7ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area52.6 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity75.24 m3·mol-1Chemaxon
Polarizability29.35 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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-MSsplash10-000i-0290000000-dd2681b9d23daa5e014d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-eafc7d22c4cad29580a3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-1e5fbbbc392c1f4e8832
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-093fd7405a1b6d6f8a37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-0090000000-b5fcdba4bb1172b9802c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0490000000-550e90a6087d114e2820
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-3900000000-3dd0756c5a9e40955028
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]-182.872143
predicted
DarkChem Lite v0.1.0
[M-H]-169.29218
predicted
DeepCCS 1.0 (2019)
[M+H]+183.010843
predicted
DarkChem Lite v0.1.0
[M+H]+171.65022
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.167143
predicted
DarkChem Lite v0.1.0
[M+Na]+177.74362
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:31 / Updated at June 12, 2020 16:53