This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- TPCA-1
- DrugBank Accession Number
- DB17058
- Background
TPCA-1 is a selective inhibitor of human IκB kinase 2 (IKK-2).1
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for TPCA-1 (DB17058)
- Weight
- Average: 279.29
Monoisotopic: 279.047775911 - Chemical Formula
- C12H10FN3O2S
- Synonyms
- 2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-3-thiophenecarboxamide
- 3-thiophenecarboxamide, 2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-
- Ikk 2 inhibitor iv
- Ikk-2 inhibitor iv
- External IDs
- TPCA-1
- TPCA1
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9M632G86CC
- CAS number
- 507475-17-4
- InChI Key
- SAYGKHKXGCPTLX-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
- IUPAC Name
- 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide
- SMILES
- NC(=O)NC1=C(C=C(S1)C1=CC=C(F)C=C1)C(N)=O
References
- General References
- Podolin PL, Callahan JF, Bolognese BJ, Li YH, Carlson K, Davis TG, Mellor GW, Evans C, Roshak AK: Attenuation of murine collagen-induced arthritis by a novel, potent, selective small molecule inhibitor of IkappaB Kinase 2, TPCA-1 (2-[(aminocarbonyl)amino]-5-(4-fluorophenyl)-3-thiophenecarboxamide), occurs via reduction of proinflammatory cytokines and antigen-induced T cell Proliferation. J Pharmacol Exp Ther. 2005 Jan;312(1):373-81. doi: 10.1124/jpet.104.074484. Epub 2004 Aug 17. [Article]
- External Links
- ChemSpider
- 8079440
- BindingDB
- 50230828
- ChEBI
- 91403
- ChEMBL
- CHEMBL257167
- ZINC
- ZINC000003960707
- PDBe Ligand
- NM7
- PDB Entries
- 3qfv / 7ax4
Clinical Trials
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
Property Value Source Water Solubility 0.0226 mg/mL ALOGPS logP 1.62 ALOGPS logP 2.11 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 10.58 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.21 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 70.08 m3·mol-1 Chemaxon Polarizability 26.55 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at October 11, 2022 19:06 / Updated at December 01, 2022 11:34