Details of the Drug

General Information of Drug (ID: DMV3H98)

Drug Name	7-azaindole derivative 5
Synonyms	PMID25991433-Compound-I5
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	280.37
	Topological Polar Surface Area (xlogp)	3.8
	Rotatable Bond Count (rotbonds)	2
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	2
Chemical Identifiers	Formula C17H20N4 IUPAC Name 5-cyclohexyl-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine Canonical SMILES CN1C=C(C=N1)C2=CNC3=C2C=C(C=N3)C4CCCCC4 InChI InChI=1S/C17H20N4/c1-21-11-14(9-20-21)16-10-19-17-15(16)7-13(8-18-17)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H,18,19) InChIKey FZQRKZMGFGTWJG-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 59238862 TTD ID D07KMK

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).