Details of the Drug

General Information of Drug (ID: DMPSWXU)

• Drug Name: PMID25980951-Compound-3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 541.7
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C32H36FN5O2
  IUPAC Name: 2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
  Canonical SMILES: C[C@@H]1CN([C@H](CN1)CN2CC3=CC=CC=C3C2=O)CC(=O)N4CC(C5=C4C=C(N=C5)CC6=CC=C(C=C6)F)(C)C
  InChI: InChI=1S/C32H36FN5O2/c1-21-16-36(26(14-34-21)18-37-17-23-6-4-5-7-27(23)31(37)40)19-30(39)38-20-32(2,3)28-15-35-25(13-29(28)38)12-22-8-10-24(33)11-9-22/h4-11,13,15,21,26,34H,12,14,16-20H2,1-3H3/t21-,26-/m1/s1
  InChIKey: LINGVLYPDLNMKZ-QFQXNSOFSA-N
• Cross-matching ID:
  PubChem CID: 90126716
  TTD ID: D02UOD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cellular inhibitor of apoptosis 1 (BIRC2)	TTQ5LRD	BIRC2_HUMAN	Antagonist	[1]
X-linked inhibitor of apoptosis protein (XIAP)	TTR7B60	XIAP_HUMAN	Antagonist	[1]

References

• [1] Small molecule inhibitor of apoptosis proteins antagonists: a patent review.Expert Opin Ther Pat. 2015 Jul;25(7):755-74.