NAV

TPCA-1

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
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
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Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
  1. 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]
ChemSpider
8079440
BindingDB
50230828
ChEBI
91403
ChEMBL
CHEMBL257167
ZINC
ZINC000003960707
PDBe Ligand
NM7
PDB Entries
3qfv / 7ax4

Clinical Trials

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PhaseStatusPurposeConditionsCount

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 Solubility0.0226 mg/mLALOGPS
logP1.62ALOGPS
logP2.11Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.58Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.21 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity70.08 m3·mol-1Chemaxon
Polarizability26.55 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at October 11, 2022 19:06 / Updated at December 01, 2022 11:34