Details of the Drug

General Information of Drug (ID: DMXSK8Y)

Drug Name
PMID25991433-Compound-D1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H24N4O2
IUPAC Name
2-(cyclohexylamino)-8-(4-hydroxybutan-2-yl)pyrido[2,3-d]pyrimidin-7-one
Canonical SMILES
CC(CCO)N1C(=O)C=CC2=CN=C(N=C21)NC3CCCCC3
InChI
InChI=1S/C17H24N4O2/c1-12(9-10-22)21-15(23)8-7-13-11-18-17(20-16(13)21)19-14-5-3-2-4-6-14/h7-8,11-12,14,22H,2-6,9-10H2,1H3,(H,18,19,20)
InChIKey
WWOJIYPDCCGHSL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45257202
TTD ID
D0B4IH

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]
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.