Details of the Drug

General Information of Drug (ID: DMYD5SQ)

• Drug Name: Purine derivative 4
• Synonyms: PMID26161698-Compound-9
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 708.3
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C34H42ClN9O4S
  IUPAC Name: 2-chloro-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide
  Canonical SMILES: CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)NCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)Cl
  InChI: InChI=1S/C34H42ClN9O4S/c1-20(2)27(18-45)40-34-41-31(30-32(42-34)44(19-37-30)21(3)4)39-22-13-14-25(26(35)17-22)33(46)36-15-16-38-49(47,48)29-12-8-9-23-24(29)10-7-11-28(23)43(5)6/h7-14,17,19-21,27,38,45H,15-16,18H2,1-6H3,(H,36,46)(H2,39,40,41,42)/t27-/m0/s1
  InChIKey: NJNQGMFCZFMREY-MHZLTWQESA-N
• Cross-matching ID:
  PubChem CID: 44626421
  TTD ID: D01UAL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase (CDK)	TTMBO1Z	NOUNIPROTAC	Inhibitor	[1]

References

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