Umifenovir

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

Identification

Name
Umifenovir
Accession Number
DB13609
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
93M09WW4RU
CAS number
131707-25-0
Weight
Average: 477.42
Monoisotopic: 476.076927
Chemical Formula
C22H25BrN2O3S
InChI Key
KCFYEAOKVJSACF-UHFFFAOYSA-N
InChI
InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
IUPAC Name
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
SMILES
CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12

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
DrugInteraction
Varicella Zoster Vaccine (Live/Attenuated)The therapeutic efficacy of Varicella Zoster Vaccine (Live/Attenuated) can be decreased when used in combination with Umifenovir.
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
116151
BindingDB
83797
ChEBI
134730
ChEMBL
CHEMBL1214598
HET
75U
Wikipedia
Umifenovir
ATC Codes
J05AX13 — Umifenovir
PDB Entries
5t6n / 5t6s

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4Unknown StatusTreatmentFlu caused by Influenza1

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 Solubility0.00678 mg/mLALOGPS
logP4.97ALOGPS
logP3.75ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.01ChemAxon
pKa (Strongest Basic)9.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.7 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity124.41 m3·mol-1ChemAxon
Polarizability48.17 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolecarboxylic acids and derivatives
Direct Parent
Indolecarboxylic acids and derivatives
Alternative Parents
Hydroxyindoles / N-alkylindoles / Indoles / Thiophenol ethers / Pyrrole carboxylic acids and derivatives / O-bromophenols / Alkylarylthioethers / Aralkylamines / Aryl bromides / Benzene and substituted derivatives
show 14 more
Substituents
Indolecarboxylic acid derivative / N-alkylindole / Hydroxyindole / Indole / 2-bromophenol / Aryl thioether / Pyrrole-3-carboxylic acid or derivatives / Thiophenol ether / Alkylarylthioether / Aralkylamine
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:45 / Updated on November 02, 2018 07:43