S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE

Identification

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Name
S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE
Accession Number
DB07743
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 363.314
Monoisotopic: 363.02893182
Chemical Formula
C16H8F3N3O2S
InChI Key
VNGWUVBXUIDQTK-UHFFFAOYSA-N
InChI
InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
IUPAC Name
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone
SMILES
FC(F)(F)C1=NN=C(N1)SC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UReplicase polyprotein 1abNot AvailableSARS-CoV
UReplicase polyprotein 1aNot AvailableSARS-CoV
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
2822496
PubChem Substance
99444214
ChemSpider
2100712
BindingDB
11304
ChEBI
42403
ChEMBL
CHEMBL379642
HET
F3F
PDB Entries
2gz8

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0248 mg/mLALOGPS
logP3.9ALOGPS
logP4.07ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.84ChemAxon
pKa (Strongest Basic)-0.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.78 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.5 m3·mol-1ChemAxon
Polarizability33.5 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9746
Caco-2 permeable-0.533
P-glycoprotein substrateNon-substrate0.8709
P-glycoprotein inhibitor INon-inhibitor0.7803
P-glycoprotein inhibitor IINon-inhibitor0.9067
Renal organic cation transporterNon-inhibitor0.8799
CYP450 2C9 substrateNon-substrate0.8919
CYP450 2D6 substrateNon-substrate0.8326
CYP450 3A4 substrateNon-substrate0.7002
CYP450 1A2 substrateInhibitor0.721
CYP450 2C9 inhibitorInhibitor0.5798
CYP450 2D6 inhibitorNon-inhibitor0.9255
CYP450 2C19 inhibitorInhibitor0.6152
CYP450 3A4 inhibitorNon-inhibitor0.759
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5301
Ames testNon AMES toxic0.5644
CarcinogenicityNon-carcinogens0.8365
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7754 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9936
hERG inhibition (predictor II)Non-inhibitor0.9406
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Furoic acid and derivatives
Direct Parent
Furoic acid and derivatives
Alternative Parents
Aryl thioethers / Benzene and substituted derivatives / Triazoles / Heteroaromatic compounds / Thioesters / Carbothioic S-esters / Sulfenyl compounds / Oxacyclic compounds / Azacyclic compounds / Carboxylic acids and derivatives
show 7 more
Substituents
Furoic acid or derivatives / Aryl thioether / Monocyclic benzene moiety / Benzenoid / Azole / 1,2,4-triazole / Heteroaromatic compound / Carbothioic s-ester / Thiocarboxylic acid ester / Carboxylic acid derivative
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, thioester, furans, acetylenic compound, triazoles (CHEBI:42403)

Targets

Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Replicase polyprotein 1ab: Multifunctional protein involved in the transcription and replication of viral RNAs. Contains the proteinases responsible for the cleavages of the polyprotein.Host transl...
Gene Name
rep
Uniprot ID
P0C6X7
Uniprot Name
Replicase polyprotein 1ab
Molecular Weight
790241.63 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
SARS-CoV
Pharmacological action
Unknown
General Function
The papain-like proteinase (PL-PRO) is responsible for the cleavages located at the N-terminus of replicase polyprotein. In addition, PL-PRO possesses a deubiquitinating/deISGylating activity and processes both 'Lys-48'- and 'Lys-63'-linked polyubiquitin chains from cellular substrates. Antagonizes innate immune induction of type I interferon by blocking the phosphorylation, dimerization and subsequent nuclear translocation of host IRF-3.
Specific Function
Cysteine-type endopeptidase activity
Gene Name
Not Available
Uniprot ID
P0C6U8
Uniprot Name
Replicase polyprotein 1a
Molecular Weight
486368.515 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:25 / Updated on September 02, 2019 18:41