Details of the Drug

General Information of Drug (ID: DMWG95Z)

• Drug Name: PMID25656651-Compound-26b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 386.8
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C21H15ClN6
  IUPAC Name: N-[(4-chlorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
  Canonical SMILES: C1=CC2=C(NC3=C(C=CN=C3)C4=CN=C(N=C24)NCC5=CC=C(C=C5)Cl)N=C1
  InChI: InChI=1S/C21H15ClN6/c22-14-5-3-13(4-6-14)10-25-21-26-11-17-15-7-9-23-12-18(15)27-20-16(19(17)28-21)2-1-8-24-20/h1-9,11-12H,10H2,(H,24,27)(H,25,26,28)
  InChIKey: PBJUHSSYAPBPIB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46929350
  TTD ID: D0K3BR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]

References

• [1] Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.