Details of the Drug

General Information of Drug (ID: DMXSK8Y)

Drug Name	PMID25991433-Compound-D1
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	316.4
	Topological Polar Surface Area (xlogp)	2.4
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C17H24N4O2 IUPAC Name 2-(cyclohexylamino)-8-(4-hydroxybutan-2-yl)pyrido[2,3-d]pyrimidin-7-one Canonical SMILES CC(CCO)N1C(=O)C=CC2=CN=C(N=C21)NC3CCCCC3 InChI InChI=1S/C17H24N4O2/c1-12(9-10-22)21-15(23)8-7-13-11-18-17(20-16(13)21)19-14-5-3-2-4-6-14/h7-8,11-12,14,22H,2-6,9-10H2,1H3,(H,18,19,20) InChIKey WWOJIYPDCCGHSL-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 45257202 TTD ID D0B4IH

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).