Details of the Drug

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)

MIA Detail

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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)

MEA Detail

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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.