Details of the Drug

General Information of Drug (ID: DMX7MHC)

Drug Name	PMID25991433-Compound-A2
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	453.5
	Topological Polar Surface Area (xlogp)	1.9
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C20H23N9O2S IUPAC Name 4-[4-(5-methyl-1H-pyrazol-4-yl)benzotriazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine Canonical SMILES CC1=C(C=NN1)C2=C3C(=CC=C2)N(N=N3)C4=NC(=NC=C4)NC5CCN(CC5)S(=O)(=O)C InChI InChI=1S/C20H23N9O2S/c1-13-16(12-22-25-13)15-4-3-5-17-19(15)26-27-29(17)18-6-9-21-20(24-18)23-14-7-10-28(11-8-14)32(2,30)31/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,22,25)(H,21,23,24) InChIKey VBKBWWKTPBEGBH-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 46834072 TTD ID D0RV2Z

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]

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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).