Details of the Drug

General Information of Drug (ID: DMRJ1KY)

Drug Name
PMID25991433-Compound-G5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.34
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H15N7O
IUPAC Name
4-anilino-2-[(4-methylpyrimidin-2-yl)amino]pyrimidine-5-carboxamide
Canonical SMILES
CC1=NC(=NC=C1)NC2=NC=C(C(=N2)NC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C16H15N7O/c1-10-7-8-18-15(20-10)23-16-19-9-12(13(17)24)14(22-16)21-11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,24)(H2,18,19,20,21,22,23)
InChIKey
YVTIEYHXPXUHLT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
66576636
TTD ID
D0V0WT

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.