Details of the Drug

General Information of Drug (ID: DMEUO8G)

Drug Name
1,5-di-substituted pyridine derivative 1
Synonyms PMID26161698-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H19N3O3S
IUPAC Name
[3-[[4-(2-methoxyphenyl)pyridin-2-yl]amino]phenyl]methanesulfonamide
Canonical SMILES
COC1=CC=CC=C1C2=CC(=NC=C2)NC3=CC=CC(=C3)CS(=O)(=O)N
InChI
InChI=1S/C19H19N3O3S/c1-25-18-8-3-2-7-17(18)15-9-10-21-19(12-15)22-16-6-4-5-14(11-16)13-26(20,23)24/h2-12H,13H2,1H3,(H,21,22)(H2,20,23,24)
InChIKey
WIMRMIUJTYQVQS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60197050
TTD ID
D0UU0V

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]
Cyclin-dependent kinase 9 (CDK9) TT1LVF2 CDK9_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
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Cyclin-dependent kinase 9 (CDK9) DTT CDK9 4.38E-01 -0.04 -0.1
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.