Details of the Drug

General Information of Drug (ID: DMHS3ZW)

Drug Name
PMID25991433-Compound-G1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 300.36
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H20N6O
IUPAC Name
4-anilino-2-[2-(dimethylamino)ethylamino]pyrimidine-5-carboxamide
Canonical SMILES
CN(C)CCNC1=NC=C(C(=N1)NC2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C15H20N6O/c1-21(2)9-8-17-15-18-10-12(13(16)22)14(20-15)19-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,16,22)(H2,17,18,19,20)
InChIKey
GTNNAVLREWBUPQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71237169
TTD ID
D0J8DR

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.