Details of the Drug

General Information of Drug (ID: DMXDSYU)

• Drug Name: Nitrogen mustard derivative 1
• Synonyms: PMID26161698-Compound-55
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 527.5
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C23H28Cl2N4O2S2
  IUPAC Name: 2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]acetamide
  Canonical SMILES: CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)CC3=CC=C(C=C3)N(CCCl)CCCl
  InChI: InChI=1S/C23H28Cl2N4O2S2/c1-23(2,3)18-13-26-20(31-18)15-32-21-14-27-22(33-21)28-19(30)12-16-4-6-17(7-5-16)29(10-8-24)11-9-25/h4-7,13-14H,8-12,15H2,1-3H3,(H,27,28,30)
  InChIKey: WETDPIQQVIMQAF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71515463
  TTD ID: D0LK4L

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 3 (CDK3)	TTMYWL7	CDK3_HUMAN	Inhibitor	[1]
Cyclin-dependent kinase 9 (CDK9)	TT1LVF2	CDK9_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cyclin-dependent kinase 2 (CDK2)	DTT	CDK2	2.28E-06	0.12	0.19
Cyclin-dependent kinase 9 (CDK9)	DTT	CDK9	4.38E-01	-0.04	-0.1

References

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