Details of the Drug

General Information of Drug (ID: DMRIWKV)

Drug Name
PMID26161698-Compound-32
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H17N5O3S
IUPAC Name
[3-[[4-(2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
Canonical SMILES
COC1=CC=CC=C1C2=NC(=NC=N2)NC3=CC=CC(=C3)CS(=O)(=O)N
InChI
InChI=1S/C17H17N5O3S/c1-25-15-8-3-2-7-14(15)16-19-11-20-17(22-16)21-13-6-4-5-12(9-13)10-26(18,23)24/h2-9,11H,10H2,1H3,(H2,18,23,24)(H,19,20,21,22)
InChIKey
BQJUSTFHSZCQFK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53491923
TTD ID
D0SV2E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 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.