1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE

Identification

Generic Name
1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
DrugBank Accession Number
DB07733
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 309.331
Monoisotopic: 309.021737952
Chemical Formula
C10H10F3N3OS2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCaspase-1Not AvailableHumans
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
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiophenes
Sub Class
Thiophene carboxylic acids and derivatives
Direct Parent
Thiophene carboxamides
Alternative Parents
2-heteroaryl carboxamides / 2,3,5-trisubstituted thiophenes / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Alkylthiols / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
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Substituents
2,3,5-trisubstituted thiophene / 2-heteroaryl carboxamide / Alkyl fluoride / Alkyl halide / Alkylthiol / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HDKGQVZBBSICLG-UHFFFAOYSA-N
InChI
InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
IUPAC Name
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
SMILES
CN1N=C(C2=C1SC(=C2)C(=O)NCCS)C(F)(F)F

References

General References
Not Available
PubChem Compound
6852193
PubChem Substance
99444204
ChemSpider
5254647
ZINC
ZINC000038189539
PDBe Ligand
F1G
PDB Entries
2fqq

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0421 mg/mLALOGPS
logP2.84ALOGPS
logP2.43Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.07Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.92 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity79.16 m3·mol-1Chemaxon
Polarizability27.77 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9941
Blood Brain Barrier+0.9848
Caco-2 permeable-0.5911
P-glycoprotein substrateNon-substrate0.5139
P-glycoprotein inhibitor INon-inhibitor0.73
P-glycoprotein inhibitor IINon-inhibitor0.6744
Renal organic cation transporterNon-inhibitor0.7709
CYP450 2C9 substrateNon-substrate0.8264
CYP450 2D6 substrateNon-substrate0.7872
CYP450 3A4 substrateSubstrate0.5131
CYP450 1A2 substrateInhibitor0.8755
CYP450 2C9 inhibitorNon-inhibitor0.8085
CYP450 2D6 inhibitorNon-inhibitor0.7541
CYP450 2C19 inhibitorInhibitor0.5643
CYP450 3A4 inhibitorNon-inhibitor0.6382
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6661
Ames testNon AMES toxic0.5494
CarcinogenicityNon-carcinogens0.8253
BiodegradationNot ready biodegradable0.9921
Rat acute toxicity2.6747 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9874
hERG inhibition (predictor II)Non-inhibitor0.5171
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

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Endopeptidase activity
Specific Function
Thiol protease that cleaves IL-1 beta between an Asp and an Ala, releasing the mature cytokine which is involved in a variety of inflammatory processes. Important for defense against pathogens. Cle...
Gene Name
CASP1
Uniprot ID
P29466
Uniprot Name
Caspase-1
Molecular Weight
45158.215 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. [Article]

Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52