NAV

Nivocasan

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

Identification

Generic Name
Nivocasan
DrugBank Accession Number
DB12720
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 415.421
Monoisotopic: 415.154348983
Chemical Formula
C21H22FN3O5
Synonyms
  • Nivocasan
External IDs
  • GS-9450
  • LB84451
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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 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
Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acyl
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9554OW6MVU
CAS number
908253-63-4
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHepatitis C Virus (HCV) Infection1
2CompletedTreatmentNon-Alcoholic Steatohepatitis (NASH)1
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/MSsplash10-0002-0109200000-1e0f80dda7b9500690a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gwf-5629400000-ea252095a30bafe31661
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0392100000-ddf662797b1a2ec2eb5e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ugr-3952000000-cd6c33902daf4df10386
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mn-1962000000-ef43dd018bfb9de3b266
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4v-2914000000-92d827c73d7f86f5b3c9
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]-188.03877
predicted
DeepCCS 1.0 (2019)
[M+H]+190.43434
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.34688
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:48 / Updated at February 21, 2021 18:53