Details of the Drug

General Information of Drug (ID: DMLHC5V)

Drug Name
PMID25991433-Compound-N3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12N2O2S2
IUPAC Name
2-[[2-(1-benzothiophen-3-yl)acetyl]amino]thiophene-3-carboxamide
Canonical SMILES
C1=CC=C2C(=C1)C(=CS2)CC(=O)NC3=C(C=CS3)C(=O)N
InChI
InChI=1S/C15H12N2O2S2/c16-14(19)11-5-6-20-15(11)17-13(18)7-9-8-21-12-4-2-1-3-10(9)12/h1-6,8H,7H2,(H2,16,19)(H,17,18)
InChIKey
ZZKGJVRSUVIYIJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46926788
ChEBI ID
CHEMBL1767254
TTD ID
D08JIS
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
JNK-interacting protein peptide (pepJIP) TT3ZIJL NOUNIPROTAC Inhibitor [1]
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Stress-activated protein kinase JNK1 (JNK1) DTT MAPK8 1.48E-07 1.2 2.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.