Nivocasan
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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
- Weight
- Average: 415.421
Monoisotopic: 415.154348983 - Chemical Formula
- C21H22FN3O5
- Synonyms
- Nivocasan
- External IDs
- GS-9450
- LB84451
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 11633038
- PubChem Substance
- 347828917
- ChemSpider
- 9807783
- ChEMBL
- CHEMBL2105721
- ZINC
- ZINC000035968991
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Hepatitis C Virus (HCV) Infection 1 2 Completed Treatment Non Alcoholic Steatohepatitis (NASH) 1 2 Terminated Treatment Hepatitis C Virus (HCV) Infection 1
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
Property Value Source Water Solubility 0.0728 mg/mL ALOGPS logP 1.87 ALOGPS logP 2.26 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 10.29 Chemaxon pKa (Strongest Basic) 2.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 110.11 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 102.08 m3·mol-1 Chemaxon Polarizability 41.16 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0109200000-1e0f80dda7b9500690a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gwf-5629400000-ea252095a30bafe31661 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0392100000-ddf662797b1a2ec2eb5e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ugr-3952000000-cd6c33902daf4df10386 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mn-1962000000-ef43dd018bfb9de3b266 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4v-2914000000-92d827c73d7f86f5b3c9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.03877 predictedDeepCCS 1.0 (2019) [M+H]+ 190.43434 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.34688 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:48 / Updated at February 21, 2021 18:53