Details of the Drug

General Information of Drug (ID: DMHXKFB)

Drug Name
5-fluoro-N-(pyridin-2-yl)pyridin-2-amine derivative 1
Synonyms PMID26161698-Compound-28
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 434.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H20F2N4O3S
IUPAC Name
N-[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl]-6-methoxy-4-[(methylsulfonimidoyl)methyl]pyridin-2-amine
Canonical SMILES
COC1=CC(=CC(=N1)NC2=NC=C(C(=C2)C3=C(C=C(C=C3)F)OC)F)CS(=N)(=O)C
InChI
InChI=1S/C20H20F2N4O3S/c1-28-17-8-13(21)4-5-14(17)15-9-18(24-10-16(15)22)25-19-6-12(11-30(3,23)27)7-20(26-19)29-2/h4-10,23H,11H2,1-3H3,(H,24,25,26)
InChIKey
OOPSDSZASQDBNK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
74767011
TTD ID
D0V7RP

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.