Xenysalate

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

Identification

Generic Name
Xenysalate
DrugBank Accession Number
DB13815
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 313.397
Monoisotopic: 313.167793605
Chemical Formula
C19H23NO3
Synonyms
  • Biphenamine
  • Xenysalate

Pharmacology

Indication

Not Available

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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

ATC Codes
D11AC09 — Xenysalate
Drug Categories
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
o-Hydroxybenzoic acid esters / Salicylic acid and derivatives / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / Vinylogous acids / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Organopnictogen compounds
show 3 more
Substituents
1-hydroxy-4-unsubstituted benzenoid / Amine / Amino acid or derivatives / Aromatic homomonocyclic compound / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxylic acid derivative / Carboxylic acid ester
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
65X88IL51X
CAS number
3572-52-9
InChI Key
HLDCSYXMVXILQC-UHFFFAOYSA-N
InChI
InChI=1S/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3
IUPAC Name
2-(diethylamino)ethyl 2-hydroxy-[1,1'-biphenyl]-3-carboxylate
SMILES
CCN(CC)CCOC(=O)C1=CC=CC(=C1O)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
20415
ChEBI
135341
ChEMBL
CHEMBL2110895
ZINC
ZINC000001999340

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.244 mg/mLALOGPS
logP3.68ALOGPS
logP4.3Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.58Chemaxon
pKa (Strongest Basic)8.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.77 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity92.72 m3·mol-1Chemaxon
Polarizability36.06 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-MSsplash10-000b-9400000000-fd68925e906589e04423
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0629000000-764923b1e686716b43b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0459000000-bea695eef2637f1c928e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uea-4961000000-db7ef6cc570491379fd5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-2960000000-fb73b0dc5b9d4899ca21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ea-5920000000-72684c5667caa6da1c79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-1888372ca66ce9e96dd3
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]-172.92519
predicted
DeepCCS 1.0 (2019)
[M+H]+175.28319
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.37633
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:49 / Updated at February 21, 2021 18:54