Details of the Drug

General Information of Drug (ID: DM06MJH)

Drug Name
Diaryl amine derivative 1
Synonyms PMID26161698-Compound-23
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 443.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H19F2N5O2S
IUPAC Name
[ethyl-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl]-oxo-lambda6-sulfanylidene]cyanamide
Canonical SMILES
CCS(=NC#N)(=O)CC1=CC(=CC=C1)NC2=NC=C(C(=N2)C3=C(C=C(C=C3)F)OC)F
InChI
InChI=1S/C21H19F2N5O2S/c1-3-31(29,26-13-24)12-14-5-4-6-16(9-14)27-21-25-11-18(23)20(28-21)17-8-7-15(22)10-19(17)30-2/h4-11H,3,12H2,1-2H3,(H,25,27,28)
InChIKey
QEYANDLEJXFZFA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71515733
ChEBI ID
CHEMBL3959283
TTD ID
D0P4NP
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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]
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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.