Details of the Drug

General Information of Drug (ID: DM17P3F)

Drug Name
PMID25991433-Compound-J3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 436.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H20N6O2
IUPAC Name
3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
Canonical SMILES
C=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4
InChI
InChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
InChIKey
LUFRTLQRKNBFAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57340683
TTD ID
D08JOC

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.