Details of the Drug

General Information of Drug (ID: DMXCSHE)

• Drug Name: PMID25980951-Compound-30
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1070.3
  Logarithm of the Partition Coefficient (xlogp); 7.2
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C61H80FN9O7
  IUPAC Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  Canonical SMILES: C[C@H](C1=CC=CC=C1F)N(CC2=CC=C(C=C2)C(=O)N[C@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)N[C@@H]4CCCC5=CC=CC=C45)C(=O)[C@@H]6CC7=CC=CC=C7CN6C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC
  InChI: InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,44-,48+,49-,50-,51+,52+/m0/s1
  InChIKey: SUVGZSPIXFUCLS-NQFXVQPCSA-N
• Cross-matching ID:
  PubChem CID: 73603510
  TTD ID: D08UPQ

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.