NAV

Lixivaptan

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

Identification

Generic Name
Lixivaptan
DrugBank Accession Number
DB06666
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 473.93
Monoisotopic: 473.1306328
Chemical Formula
C27H21ClFN3O2
Synonyms
  • Lixivaptan
External IDs
  • CRTX 080
  • CRTX-080
  • VPA 985
  • VPA-985
  • WAY-VPA-985
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Pharmacology

Indication

Investigated for use/treatment in hyponatremia and congestive heart failure.

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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 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.
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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
1,4-benzodiazepines / 2-halobenzoic acids and derivatives / 3-halobenzoic acids and derivatives / o-Toluamides / Benzamides / Benzoyl derivatives / Fluorobenzenes / Chlorobenzenes / Aryl chlorides / Aryl fluorides
show 13 more
Substituents
1,4-benzodiazepine / 2-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzamide / Benzanilide
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8F5X4B082E
CAS number
168079-32-1
InChI Key
PPHTXRNHTVLQED-UHFFFAOYSA-N
InChI
InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
IUPAC Name
N-(3-chloro-4-{3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,6,11,13-pentaene-9-carbonyl}phenyl)-5-fluoro-2-methylbenzamide
SMILES
CC1=CC=C(F)C=C1C(=O)NC1=CC=C(C(=O)N2CC3=CC=CN3CC3=C2C=CC=C3)C(Cl)=C1

References

General References
Not Available
ChemSpider
151067
BindingDB
50065115
ChEMBL
CHEMBL49429
ZINC
ZINC000000600399
Wikipedia
Lixivaptan

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentEuvolemic Hyponatremia1
3CompletedTreatmentHyponatremia1
3CompletedTreatmentHyponatremia With Normal Extracellular Fluid Volume1
3TerminatedTreatmentAutosomal Dominant Polycystic Kidney Disease （ADPKD)1
3TerminatedTreatmentAutosomal Dominant Polycystic Kidney Disease （ADPKD) / Polycystic Kidney Disease, Adult1

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 Solubility0.000467 mg/mLALOGPS
logP4.99ALOGPS
logP5.98Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)12.37Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.34 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity133 m3·mol-1Chemaxon
Polarizability49.25 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
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 MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0002900000-4af4dbdc14de329efa08
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-b2943432e1dc228549e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-4f7a827c4eeea0f77a6a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0314900000-88e65ea960dc1d1b8ecc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4v-8900100000-72220bd6eafa59d7ee3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-1910100000-cfcb73868908ebea778f
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]-211.9725
predicted
DeepCCS 1.0 (2019)
[M+H]+214.3681
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.28062
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:46 / Updated at February 21, 2021 18:52