Details of the Drug

General Information of Drug (ID: DMH70UC)

Drug Name
PMID19097784C2
Synonyms GTPL8646
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 475.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H20F3N3O3S
IUPAC Name
1-[5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]ethenamine
Canonical SMILES
COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=C)N)OCC4=CC=CC=C4C(F)(F)F)OC
InChI
InChI=1S/C23H20F3N3O3S/c1-13(27)22-20(32-11-14-6-4-5-7-15(14)23(24,25)26)10-21(33-22)29-12-28-16-8-18(30-2)19(31-3)9-17(16)29/h4-10,12H,1,11,27H2,2-3H3
InChIKey
SYQIMXCJFHFKLG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91827384
TTD ID
D0H8WY

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.