Details of the Drug

General Information of Drug (ID: DMNDVC9)

Drug Name
PMID25991433-Compound-P6
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.8
Topological Polar Surface Area (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H12ClN5OS
IUPAC Name
N-[4-chloro-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-isoquinolin-5-ylacetamide
Canonical SMILES
C1=CC2=C(C=CN=C2)C(=C1)CC(=O)NC3=C(C(=CS3)Cl)C4=NC=NN4
InChI
InChI=1S/C17H12ClN5OS/c18-13-8-25-17(15(13)16-20-9-21-23-16)22-14(24)6-10-2-1-3-11-7-19-5-4-12(10)11/h1-5,7-9H,6H2,(H,22,24)(H,20,21,23)
InChIKey
MYLVKAPPYVXQKQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45102739
CAS Number
1239461-27-8
TTD ID
D08DNZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_HUMAN Inhibitor [1]
Stress-activated protein kinase JNK2 (JNK2) TTHS0U8 MK09_HUMAN Inhibitor [1]
Stress-activated protein kinase JNK3 (JNK3) TT056SO MK10_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.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1496).