Details of the Drug

General Information of Drug (ID: DMEZ3QV)

• Drug Name: PMID25980951-Compound-39
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 1152.9
  Logarithm of the Partition Coefficient (xlogp); 7.8
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C58H56Br2N8O8
  IUPAC Name: (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H]1CN(C2=CC=CC=C2N(C1=O)CC3=C(C=CC4=C3C=CC(=C4)Br)OC)C(=O)C5=CC=C(C=C5)C(=O)N6C[C@@H](C(=O)N(C7=CC=CC=C76)CC8=C(C=CC9=C8C=CC(=C9)Br)OC)NC(=O)[C@H](C)NC)NC
  InChI: InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-13-9-7-11-47(49)65(57(45)73)29-43-41-23-21-39(59)27-37(41)19-25-51(43)75-5)55(71)35-15-17-36(18-16-35)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-12-8-10-14-50(48)68)30-44-42-24-22-40(60)28-38(42)20-26-52(44)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1
  InChIKey: PBGWEJJBQUBSJN-MLLHAFNLSA-N
• Cross-matching ID:
  PubChem CID: 76283048
  TTD ID: D0G9CR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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.