NAV

Setrobuvir

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

Identification

Generic Name
Setrobuvir
DrugBank Accession Number
DB12051
Background

Setrobuvir has been used in trials studying the treatment of Hepatitis C, Chronic.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 560.62
Monoisotopic: 560.119955052
Chemical Formula
C25H25FN4O6S2
Synonyms
  • Setrobuvir
External IDs
  • ANA-598
  • ANA598
  • RO-5466731
  • RO5466731
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AcarboseThe therapeutic efficacy of Acarbose can be increased when used in combination with Setrobuvir.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be increased when used in combination with Setrobuvir.
AlbiglutideThe therapeutic efficacy of Albiglutide can be increased when used in combination with Setrobuvir.
AlogliptinThe therapeutic efficacy of Alogliptin can be increased when used in combination with Setrobuvir.
BenzylpenicillinSetrobuvir may decrease the excretion rate of Benzylpenicillin which could result in a higher serum level.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiadiazines
Sub Class
Benzothiadiazines
Direct Parent
1,2,4-benzothiadiazine-1,1-dioxides
Alternative Parents
Aromatic monoterpenoids / Sulfanilides / Fluorobenzenes / Aryl fluorides / Imidolactams / Organic sulfonamides / Organosulfonamides / Tertiary carboxylic acid amides / Aminosulfonyl compounds / Vinylogous acids
show 9 more
Substituents
1,2,4-benzothiadiazine-1,1-dioxide / Amidine / Amine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aromatic monoterpenoid / Aryl fluoride / Aryl halide / Azacycle / Benzenoid
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T5B2GI8F84
CAS number
1071517-39-9
InChI Key
DEKOYVOWOVJMPM-RLHIPHHXSA-N
InChI
InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1
IUPAC Name
N-{3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.0^{2,7}]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl}methanesulfonamide
SMILES
CS(=O)(=O)NC1=CC=C2NC(=NS(=O)(=O)C2=C1)C1=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2N(CC2=CC=C(F)C=C2)C1=O

References

General References
Not Available
PubChem Compound
126843190
PubChem Substance
347828362
ChemSpider
24680206
ChEMBL
CHEMBL1076263
Wikipedia
Setrobuvir

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection2
2CompletedTreatmentHepatitis C Virus (HCV) Infection1
2Unknown StatusTreatmentHepatitis C Virus (HCV) Infection1
1CompletedNot AvailableHealthy Subjects (HS)2

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 Solubility0.0281 mg/mLALOGPS
logP2.37ALOGPS
logP0.78Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)5.5Chemaxon
pKa (Strongest Basic)0.69Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area145.24 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity138.61 m3·mol-1Chemaxon
Polarizability54.98 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-03di-0000090000-a2038958c0c04f9ea2ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000090000-a46feb63c7c4b34f3fbd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000590000-066924c3992a560a6331
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-0000790000-3c55d4bbfa1a1a30b2b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-1724930000-813f507cff613c5d6f8f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0100-3936420000-8ab21675992e2f7be9fb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.92503
predicted
DeepCCS 1.0 (2019)
[M+H]+219.74991
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.35573
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:16 / Updated at February 21, 2021 18:53