Details of the Drug

General Information of Drug (ID: DMITKX8)

Drug Name
GW853606
Synonyms GW853606X; compound 22 [PMID: 19097784]
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 496.3
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H13BrF3N3O2S
IUPAC Name
3-[(2-bromophenyl)methoxy]-5-[6-(trifluoromethyl)benzimidazol-1-yl]thiophene-2-carboxamide
Canonical SMILES
C1=CC=C(C(=C1)COC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)C(F)(F)F)C(=O)N)Br
InChI
InChI=1S/C20H13BrF3N3O2S/c21-13-4-2-1-3-11(13)9-29-16-8-17(30-18(16)19(25)28)27-10-26-14-6-5-12(7-15(14)27)20(22,23)24/h1-8,10H,9H2,(H2,25,28)
InChIKey
LOKKVFGDJAVMLU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25263088
TTD ID
D09ZKY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Polo-like kinase 1 (PLK1) TTIYVQP PLK1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Polo-like kinase 1 (PLK1) DTT PLK1 4.16E-07 -0.38 -0.72
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of thiophene inhibitors of polo-like kinase. Bioorg Med Chem Lett. 2009 Feb 1;19(3):1018-21.