Identification
Name1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
Accession NumberDB07733
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 309.331
Monoisotopic: 309.021737952
Chemical FormulaC10H10F3N3OS2
InChI KeyHDKGQVZBBSICLG-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Caspase-1ProteinunknownNot AvailableHumanP29466 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0421 mg/mLALOGPS
logP2.84ALOGPS
logP2.43ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassThiophenes
Direct ParentThiophene carboxamides
Alternative Parents2-heteroaryl carboxamides / 2,3,5-trisubstituted thiophenes / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Alkylthiols / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
Substituents2-heteroaryl carboxamide / Thiophene carboxamide / 2,3,5-trisubstituted thiophene / Azole / Pyrazole / Heteroaromatic compound / Carboxamide group / Secondary carboxylic acid amide / Alkylthiol / Carboxylic acid derivative
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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. Cleaves and activates sterol regulatory element binding proteins (SREBPs). Can also promote apoptosis.
Gene Name:
CASP1
Uniprot ID:
P29466
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:25 / Updated on June 11, 2017 21:11