Details of the Drug

General Information of Drug (ID: DM305UL)

Drug Name
N-(pyridin-2-yl)pyridine methylsulfone derivative 1
Synonyms PMID26161698-Compound-27
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H17F2N3O3S
IUPAC Name
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-(methylsulfonylmethyl)pyridin-2-yl]pyridin-2-amine
Canonical SMILES
COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)CS(=O)(=O)C
InChI
InChI=1S/C19H17F2N3O3S/c1-27-17-8-13(20)3-4-14(17)15-9-19(23-10-16(15)21)24-18-7-12(5-6-22-18)11-28(2,25)26/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKey
VRHHAMWTRSVIEX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73508010
TTD ID
D03EYT

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.