Details of the Drug

General Information of Drug (ID: DMS5896)

• Drug Name: PMID25980951-Compound-44
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 1115.3
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C62H74N12O8
  IUPAC Name: (5S,8S,10aR)-3-N-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)NC(=O)N6CC[C@H]7CC[C@H](N7C(=O)[C@H](C6)NC(=O)[C@H](C)NC)C(=O)NC(C8=CC=CC=C8)C9=CC=CC=C9)NC
  InChI: InChI=1S/C62H74N12O8/c1-39(63-3)55(75)67-49-37-71(35-33-47-29-31-51(73(47)59(49)79)57(77)69-53(41-17-9-5-10-18-41)42-19-11-6-12-20-42)61(81)65-45-25-27-46(28-26-45)66-62(82)72-36-34-48-30-32-52(74(48)60(80)50(38-72)68-56(76)40(2)64-4)58(78)70-54(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-28,39-40,47-54,63-64H,29-38H2,1-4H3,(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,77)(H,70,78)/t39-,40-,47+,48+,49-,50-,51-,52-/m0/s1
  InChIKey: SGWUDLNUDPDRSR-CEQBHCGOSA-N
• Cross-matching ID:
  PubChem CID: 71661892
  TTD ID: D0YN1X

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]
Cellular inhibitor of apoptosis 2 (BIRC3)	TTIRY6K	BIRC3_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.