Lixivaptan

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

Identification

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Name
Lixivaptan
Accession Number
DB06666
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
CRTX 080 / CRTX-080 / VPA 985 / VPA-985 / WAY-VPA-985
Categories
UNII
8F5X4B082E
CAS number
168079-32-1
Weight
Average: 473.93
Monoisotopic: 473.1306328
Chemical Formula
C27H21ClFN3O2
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

Pharmacology

Indication

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

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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
151067
BindingDB
50065115
ChEMBL
CHEMBL49429
Wikipedia
Lixivaptan

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentCongestive Heart Failure (CHF)1
2Not Yet RecruitingTreatmentKidney, Polycystic1
2RecruitingTreatmentAutosomal Dominant Polycystic Kidney Disease (ADPKD)1
3CompletedTreatmentEuvolemic Hyponatremia1
3CompletedTreatmentHyponatremia With Normal Extracellular Fluid Volume1
3CompletedTreatmentHyponatremias1
3WithdrawnTreatmentHypervolemic Hyponatremia1

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, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzanilide / 1,4-benzodiazepine / Benzodiazepine / 2-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzamide / O-toluamide / Benzoic acid or derivatives / Toluamide
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on March 19, 2008 10:46 / Updated on June 04, 2019 06:27