Details of the Drug

General Information of Drug (ID: DM02V5Q)

• Drug Name: Diamidothiazole derivative 1
• Synonyms: PMID26161698-Compound-53
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 409.5
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C19H19N7O2S
  IUPAC Name: 2-N-(4-piperazin-1-ylpyridin-3-yl)-4-N-pyridin-3-yl-1,3-thiazole-2,4-dicarboxamide
  Canonical SMILES: C1CN(CCN1)C2=C(C=NC=C2)NC(=O)C3=NC(=CS3)C(=O)NC4=CN=CC=C4
  InChI: InChI=1S/C19H19N7O2S/c27-17(23-13-2-1-4-21-10-13)15-12-29-19(25-15)18(28)24-14-11-22-5-3-16(14)26-8-6-20-7-9-26/h1-5,10-12,20H,6-9H2,(H,23,27)(H,24,28)
  InChIKey: VFDWSNCXADMJQH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25256147
  TTD ID: D0LR2Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aurora kinase (AURK)	TTCY4SB	NOUNIPROTAC	Inhibitor	[1]
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]
ERK activator kinase 1 (MEK1)	TTIDAPM	MP2K1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Checkpoint kinase-1 (CHK1)	DTT	CHEK1	7.22E-191	1.43	4.74
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19

References

• [1] Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.