Details of the Drug

General Information of Drug (ID: DMACWQY)

Drug Name
PMID25991433-Compound-G4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H20N6O2
IUPAC Name
4-anilino-2-(4-carbamoylpiperidin-1-yl)pyrimidine-5-carboxamide
Canonical SMILES
C1CN(CCC1C(=O)N)C2=NC=C(C(=N2)NC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C17H20N6O2/c18-14(24)11-6-8-23(9-7-11)17-20-10-13(15(19)25)16(22-17)21-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,18,24)(H2,19,25)(H,20,21,22)
InChIKey
KEVAFBBLBKUMEB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71237626
TTD ID
D0EA5P

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.