Details of the Drug

General Information of Drug (ID: DMQL5B7)

Drug Name	7-azaindole derivative 1
Synonyms	PMID25991433-Compound-I1
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	303.4
	Topological Polar Surface Area (xlogp)	3
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	3
Chemical Identifiers	Formula C18H17N5 IUPAC Name N,N-dimethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline Canonical SMILES CN(C)C1=CC=C(C=C1)C2=CC3=C(NC=C3C4=CNN=C4)N=C2 InChI InChI=1S/C18H17N5/c1-23(2)15-5-3-12(4-6-15)13-7-16-17(14-9-21-22-10-14)11-20-18(16)19-8-13/h3-11H,1-2H3,(H,19,20)(H,21,22) InChIKey IPPNJZWFNCNYSG-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 10040667 TTD ID D05SJB

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).