Lomibuvir

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
Lomibuvir
Accession Number
DB11954
Type
Small Molecule
Groups
Investigational
Description

Lomibuvir has been used in trials studying the treatment of Chronic Hepatitis C Virus and Chronic Hepatitis C Virus Infection.

Structure
Thumb
Synonyms
Not Available
External IDs
VX-222
Categories
UNII
37L2LF4A2D
CAS number
1026785-55-6
Weight
Average: 445.62
Monoisotopic: 445.228679785
Chemical Formula
C25H35NO4S
InChI Key
WPMJNLCLKAKMLA-VVPTUSLJSA-N
InChI
InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19-
IUPAC Name
5-(3,3-dimethylbut-1-yn-1-yl)-3-{N-[(1r,4r)-4-hydroxycyclohexyl](1r,4r)-4-methylcyclohexaneamido}thiophene-2-carboxylic acid
SMILES
C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)C1=C(SC(=C1)C#CC(C)(C)C)C(O)=O

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
24798764
PubChem Substance
347828280
ChemSpider
27444383
ChEMBL
CHEMBL3039503

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentHepatitis C Viral Infection1
2CompletedTreatmentChronic Hepatitis C Virus2
2TerminatedTreatmentChronic Hepatitis 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 Solubility0.00443 mg/mLALOGPS
logP3.95ALOGPS
logP5.61ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.84 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity120.7 m3·mol-1ChemAxon
Polarizability50.94 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiophenes
Sub Class
Thiophene carboxylic acids and derivatives
Direct Parent
Thiophene carboxylic acids
Alternative Parents
2,3,5-trisubstituted thiophenes / Cyclohexanols / Vinylogous amides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Cyclic alcohols and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Thiophene carboxylic acid / 2,3,5-trisubstituted thiophene / Cyclohexanol / Cyclic alcohol / Tertiary carboxylic acid amide / Heteroaromatic compound / Vinylogous amide / Carboxamide group / Secondary alcohol / Monocarboxylic acid or derivatives
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:04 / Updated on November 02, 2019 02:52