Nivocasan

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

Identification

Name
Nivocasan
Accession Number
DB12720
Type
Small Molecule
Groups
Investigational
Description

Nivocasan has been used in trials studying the treatment of HCV Infection and Nonalcoholic Steatohepatitis.

Structure
Thumb
Synonyms
Not Available
External IDs
GS-9450 / LB84451
Categories
Not Available
UNII
9554OW6MVU
CAS number
908253-63-4
Weight
Average: 415.421
Monoisotopic: 415.154348983
Chemical Formula
C21H22FN3O5
InChI Key
VYFGDLGHHBUDTQ-ZLGUVYLKSA-N
InChI
InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1
IUPAC Name
(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-(isoquinolin-1-yl)-5-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILES
CC(C)[C@]1(CC(=NO1)C1=NC=CC2=CC=CC=C12)C(=O)N[C@H]1CC(=O)O[C@]1(O)CF

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
11633038
PubChem Substance
347828917
ChemSpider
9807783
ChEMBL
CHEMBL2105721
ZINC
ZINC000035968991

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHepatitis C Virus (HCV) Infection1
2CompletedTreatmentNonalcoholic Steatohepatitis1
2TerminatedTreatmentHepatitis C Virus (HCV) Infection1

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 Solubility0.0728 mg/mLALOGPS
logP1.87ALOGPS
logP2.26ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)2.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.11 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity102.08 m3·mol-1ChemAxon
Polarizability41.16 Å3ChemAxon
Number of Rings4ChemAxon
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 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 isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Not Available
Direct Parent
Isoquinolines and derivatives
Alternative Parents
Pyridines and derivatives / Benzenoids / Fatty amides / Gamma butyrolactones / Oxolanes / Isoxazolines / Heteroaromatic compounds / Secondary carboxylic acid amides / Carboxylic acid esters / Fluorohydrins
show 11 more
Substituents
Isoquinoline / Fatty amide / Gamma butyrolactone / Pyridine / Benzenoid / Fatty acyl / Isoxazoline / Oxolane / Heteroaromatic compound / Carboxamide group
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:48 / Updated on June 12, 2020 10:53

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