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
TTD ID
D08JIS

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.