Details of the Drug

General Information of Drug (ID: DM1VHYX)

Drug Name
PMID25991433-Compound-E4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 458.9
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H23ClN4O2
IUPAC Name
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
Canonical SMILES
C1CCN(C1)C2=NC=C(C=C2)C(=O)NCC3=CN(C4=C(C3=O)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C26H23ClN4O2/c27-20-9-10-22-23(14-20)31(21-6-2-1-3-7-21)17-19(25(22)32)16-29-26(33)18-8-11-24(28-15-18)30-12-4-5-13-30/h1-3,6-11,14-15,17H,4-5,12-13,16H2,(H,29,33)
InChIKey
RUQWOHJJIMCQMH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71208846
TTD ID
D0XH9K

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.