Details of the Drug

General Information of Drug (ID: DMJXHU8)

Drug Name
GSK579289A
Synonyms compound 25 [PMID 19237286]; GSK-579289A
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): 2 Molecular Weight (mw) 511
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H27ClN4O3S
IUPAC Name
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide
Canonical SMILES
C[C@H](C1=CC=CC=C1Cl)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)OC5CCN(CC5)C)C(=O)N
InChI
InChI=1S/C26H27ClN4O3S/c1-16(19-5-3-4-6-20(19)27)33-23-14-24(35-25(23)26(28)32)31-15-29-21-8-7-18(13-22(21)31)34-17-9-11-30(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,28,32)/t16-/m1/s1
InChIKey
GILNGUYOGYOZMP-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
16051023
CAS Number
929095-23-8
TTD ID
D0X1RH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NIMA-related kinase 2 (NEK2) TT3VZ24 NEK2_HUMAN Inhibitor [1]
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 Design of potent thiophene inhibitors of polo-like kinase 1 with improved solubility and reduced protein binding. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1694-7.