Details of the Drug

General Information of Drug (ID: DMA14PR)

Drug Name
TPCA-1
Synonyms TPCA1
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 279.29
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H10FN3O2S
IUPAC Name
2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide
Canonical SMILES
C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F
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)
InChIKey
SAYGKHKXGCPTLX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9903786
ChEBI ID
CHEBI:91403
CAS Number
507475-17-4
TTD ID
D0E0XV
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Inhibitor of nuclear factor kappa-B kinase (IKK) TTRPDBG NOUNIPROTAC Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Inhibitor of nuclear factor kappa-B kinase subunit beta (IKBKB) OT9RDS3H IKKB_HUMAN Gene/Protein Processing [2]
Signal transducer and activator of transcription 3 (STAT3) OTAAGKYZ STAT3_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Attenuation of murine collagen-induced arthritis by a novel, potent, selective small molecule inhibitor of IkappaB Kinase 2, TPCA-1 (2-[(aminocarbo... J Pharmacol Exp Ther. 2005 Jan;312(1):373-81.
2 Synergistic induction of IL-6 production in human bronchial epithelial cells in vitro by nickel nanoparticles and lipopolysaccharide is mediated by STAT3 and C/EBP. Toxicol In Vitro. 2022 Sep;83:105394. doi: 10.1016/j.tiv.2022.105394. Epub 2022 May 25.