General Information of Drug (ID: DMNG84V)

Drug Name
ZK-thiazolidinone
Synonyms
Zoledronate trisodium; Zoledronate trisodium hydrate; UNII-ARL915IH66; Zoledronate trisodium [USAN]; ARL915IH66; 165800-08-8; Zoledronate trisodium (USAN); CGP-42446B; CGP 42446B; CHEMBL3989655; D06379; Trisodium hydrogen (1-hydroxy-2-imidazol-1-ylethylidene)diphosphonate, hydrate (5:2); Phosphonic acid, (1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bis-, trisodium salt hydrate (5:2)
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 497.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H30F3N5O2S
IUPAC Name
2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
Canonical SMILES
CCN1C(SC(C1=O)CNC2=CC=CC(=C2)CCN3CCCC3)C(C#N)C(=O)NCC(F)(F)F
InChI
InChI=1S/C23H30F3N5O2S/c1-2-31-21(33)19(34-22(31)18(13-27)20(32)29-15-23(24,25)26)14-28-17-7-5-6-16(12-17)8-11-30-9-3-4-10-30/h5-7,12,18-19,22,28H,2-4,8-11,14-15H2,1H3,(H,29,32)
InChIKey
WFZRONKPJVZNAO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73442801
TTD ID
D07RMX

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
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 Use of the Novel Plk1 Inhibitor ZK-Thiazolidinone to Elucidate Functions of Plk1 in Early and Late Stages of Mitosis. Mol Biol Cell. 2007 October; 18(10): 4024-4036.
2 Polo-like kinase (PLK) inhibitors in preclinical and early clinical development in oncology. Oncologist. 2009 Jun;14(6):559-70.