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

Identification

Generic Name
Samatasvir
DrugBank Accession Number
DB12660
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 885.07
Monoisotopic: 884.313823646
Chemical Formula
C47H48N8O6S2
Synonyms
  • Samatasvir
External IDs
  • IDX-18719
  • IDX18719

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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Improve decision support & research outcomes with our structured adverse effects data.
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Valine and derivatives
Alternative Parents
Alpha amino acid amides / Phenylimidazoles / Phenylacetamides / Benzimidazoles / Thienothiophenes / N-acylpyrrolidines / Thiophenes / Tertiary carboxylic acid amides / Methylcarbamates / Heteroaromatic compounds
show 5 more
Substituents
4-phenylimidazole / 5-phenylimidazole / Alpha-amino acid amide / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carbamic acid ester / Carbonyl group
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
21P699C5FC
CAS number
1312547-19-5
InChI Key
ATOLIHZIXHZSBA-BTSKBWHGSA-N
InChI
InChI=1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1
IUPAC Name
methyl N-[(1R)-2-[(2S)-2-{5-[4-(6-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-6-yl}thieno[3,2-b]thiophen-3-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILES
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC2=CC=C(C=C2N1)C1=CSC2=C1SC=C2C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
58310140
PubChem Substance
347828864
ChemSpider
30843806
ChEMBL
CHEMBL3039519
ZINC
ZINC000150588806
Wikipedia
Samatasvir

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection1
1CompletedNot AvailableHepatitis C Virus (HCV) Infection1
1CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection3

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 Solubility0.000691 mg/mLALOGPS
logP6.62ALOGPS
logP6.9ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)11ChemAxon
pKa (Strongest Basic)5.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area174.64 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity239 m3·mol-1ChemAxon
Polarizability97.77 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
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

Drug created at October 20, 2016 23:29 / Updated at February 21, 2021 18:53