NAV

HCV-086

Identification

Generic Name
HCV-086
DrugBank Accession Number
DB05884
Background

HCV-086 is a small molecule antiviral designed to block an enzyme required for the replication of the hepatitis C virus.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 420.455
Monoisotopic: 420.115520687
Chemical Formula
C20H21FN2O5S
Synonyms
Not Available
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Pharmacology

Indication

Investigated for use/treatment in hepatitis (viral, C).

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action

This drug inhibits polymerase enzyme which encourages hepatitis C virus (HCV) infections.

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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
2-arylbenzofuran flavonoids
Sub Class
Not Available
Direct Parent
2-arylbenzofuran flavonoids
Alternative Parents
2-phenylbenzofurans / Sulfanilides / Furan-3-carboxylic acid and derivatives / Alkyl aryl ethers / Fluorobenzenes / Organosulfonamides / Organic sulfonamides / Aryl fluorides / Aminosulfonyl compounds / Heteroaromatic compounds
show 7 more
Substituents
2-arylbenzofuran flavonoid / 2-phenylbenzofuran / Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Benzenoid / Benzofuran / Carboxamide group
show 29 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VBRUONUESYTIDA-UHFFFAOYSA-N
InChI
InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)
IUPAC Name
2-(4-fluorophenyl)-6-methanesulfonamido-N-methyl-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
SMILES
CNC(=O)C1=C(OC2=CC(NS(C)(=O)=O)=C(OC(C)C)C=C12)C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
10409873
PubChem Substance
175427050
ChemSpider
8585310
ZINC
ZINC000038665621
PDBe Ligand
2N5
PDB Entries
4nld / 5pzk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0357 mg/mLALOGPS
logP3.27ALOGPS
logP1.91Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.05Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area97.64 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity106.42 m3·mol-1Chemaxon
Polarizability42.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier-0.5726
Caco-2 permeable-0.5374
P-glycoprotein substrateNon-substrate0.7322
P-glycoprotein inhibitor INon-inhibitor0.5815
P-glycoprotein inhibitor IINon-inhibitor0.5557
Renal organic cation transporterNon-inhibitor0.9477
CYP450 2C9 substrateNon-substrate0.6345
CYP450 2D6 substrateNon-substrate0.8256
CYP450 3A4 substrateSubstrate0.5272
CYP450 1A2 substrateInhibitor0.5797
CYP450 2C9 inhibitorInhibitor0.701
CYP450 2D6 inhibitorNon-inhibitor0.8464
CYP450 2C19 inhibitorInhibitor0.5705
CYP450 3A4 inhibitorNon-inhibitor0.6931
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9406
Ames testNon AMES toxic0.6123
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4582 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9689
hERG inhibition (predictor II)Non-inhibitor0.5177
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-c4aa9975b8589203d173
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014s-0009500000-fc2b855908f7523de10c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fu-0019300000-10982bfb88cfc8342f93
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-5009500000-72da1ea85c65c5610c76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01c0-0095100000-b7f4f974200396f0e294
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9127000000-3a5491809175f37d10ad
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]-196.00366
predicted
DeepCCS 1.0 (2019)
[M+H]+198.36166
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.6042
predicted
DeepCCS 1.0 (2019)

Drug created at November 18, 2007 18:28 / Updated at June 12, 2020 16:52