Details of the Drug

General Information of Drug (ID: DM06U3J)

Drug Name
Alkyl sulfone derivative 1
Synonyms PMID26161698-Compound-29
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 519.4
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C18H13F8N3O2S2
IUPAC Name
4-(2,4-difluorophenyl)-5-fluoro-N-[3-(methylsulfonylmethyl)-5-(pentafluoro-lambda6-sulfanyl)phenyl]pyrimidin-2-amine
Canonical SMILES
CS(=O)(=O)CC1=CC(=CC(=C1)S(F)(F)(F)(F)F)NC2=NC=C(C(=N2)C3=C(C=C(C=C3)F)F)F
InChI
InChI=1S/C18H13F8N3O2S2/c1-32(30,31)9-10-4-12(7-13(5-10)33(22,23,24,25)26)28-18-27-8-16(21)17(29-18)14-3-2-11(19)6-15(14)20/h2-8H,9H2,1H3,(H,27,28,29)
InChIKey
QPEXAIXCVQPMDQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73672849
TTD ID
D05UJQ

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.