Details of the Drug

General Information of Drug (ID: DMN27QB)

Drug Name
PMID25991433-Compound-N1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 338.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H18N2O2S
IUPAC Name
4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxamide
Canonical SMILES
CC1=C(SC(=C1C(=O)N)NC(=O)CC2=CC=CC3=CC=CC=C32)C
InChI
InChI=1S/C19H18N2O2S/c1-11-12(2)24-19(17(11)18(20)23)21-16(22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10H2,1-2H3,(H2,20,23)(H,21,22)
InChIKey
WKFBSIRAGVAYFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2190145
TTD ID
D0ID4H

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
JNK-interacting protein 1 peptide (pepJIP1) TTXKZ8Q JIP1_HUMAN 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.