General Information of Drug (ID: DMDSUGF)

Drug Name
Aniline derivative 1
Synonyms PMID26161698-Compound-33
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 346.3
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H14N6O2
IUPAC Name
N-hydroxy-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzamide
Canonical SMILES
C1=CC2=NC=C(N2C=C1)C3=NC(=NC=C3)NC4=CC=C(C=C4)C(=O)NO
InChI
InChI=1S/C18H14N6O2/c25-17(23-26)12-4-6-13(7-5-12)21-18-19-9-8-14(22-18)15-11-20-16-3-1-2-10-24(15)16/h1-11,26H,(H,23,25)(H,19,21,22)
InChIKey
YUKQHEDCOBZZTJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59176838
TTD ID
D06QPW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC 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
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.