Details of the Drug

General Information of Drug (ID: DMJOD8I)

• Drug Name: PMID25980951-Compound-40
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1125.2
  Logarithm of the Partition Coefficient (xlogp); 7.2
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C60H70BrN9O8
  IUPAC Name: (2S,4S)-4-[[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]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
  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)N[C@H]6C[C@H](N(C6)C(=O)[C@H](C7CCCCC7)NC(=O)[C@H](C)NC)C(=O)N[C@@H]8CCCC9=CC=CC=C89)NC
  InChI: InChI=1S/C60H70BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,62-63H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47+,48-,51-,53-/m0/s1
  InChIKey: OVCDDAXIBKWFRB-SFDZCEMOSA-N
• Cross-matching ID:
  PubChem CID: 76282560
  TTD ID: D00VXV

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.