Details of the Drug

General Information of Drug (ID: DM17P3F)

Drug Name	PMID25991433-Compound-J3
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	436.5
	Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

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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)

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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).