Details of the Drug

General Information of Drug (ID: DMP6TUQ)

• Drug Name: Pyridoindole derivative 1
• Synonyms: PMID25656651-Compound-22a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 432.5
  Logarithm of the Partition Coefficient (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C28H24N4O
  IUPAC Name: 4-[6-[3-[(E)-2-phenylethenyl]-9H-pyrido[2,3-b]indol-6-yl]pyridin-3-yl]morpholine
  Canonical SMILES: C1COCCN1C2=CN=C(C=C2)C3=CC4=C(C=C3)NC5=C4C=C(C=N5)/C=C/C6=CC=CC=C6
  InChI: InChI=1S/C28H24N4O/c1-2-4-20(5-3-1)6-7-21-16-25-24-17-22(8-10-27(24)31-28(25)30-18-21)26-11-9-23(19-29-26)32-12-14-33-15-13-32/h1-11,16-19H,12-15H2,(H,30,31)/b7-6+
  InChIKey: RPPRUVFNILNTHG-VOTSOKGWSA-N
• Cross-matching ID:
  PubChem CID: 46183444
  TTD ID: D0B0BJ

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.