Details of the Drug

General Information of Drug (ID: DMXETA8)

• Drug Name: PMID25980951-Compound-32
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 1028.4
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 17
  Hydrogen Bond Donor Count; 7
  Hydrogen Bond Acceptor Count; 9
• Chemical Identifiers:
  Formula: C57H77N9O7Si
  IUPAC Name: (5R)-1-[(2S)-3-[4-[3-[[(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]amino]-3-oxoprop-1-ynyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-3,3-dimethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-azasilolidine-5-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C#CC(=O)N[C@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)N[C@@H]3CCCC4=CC=CC=C34)C(=O)N5C[Si](C[C@H]5C(=O)N[C@@H]6CCCC7=CC=CC=C67)(C)C)NC
  InChI: InChI=1S/C57H77N9O7Si/c1-35(58-6)51(68)63-46(55(72)66-34-74(8,9)33-48(66)54(71)62-45-23-15-19-40-17-11-13-21-43(40)45)30-38-26-24-37(25-27-38)28-29-49(67)60-41-31-47(53(70)61-44-22-14-18-39-16-10-12-20-42(39)44)65(32-41)56(73)50(57(3,4)5)64-52(69)36(2)59-7/h10-13,16-17,20-21,24-27,35-36,41,44-48,50,58-59H,14-15,18-19,22-23,30-34H2,1-9H3,(H,60,67)(H,61,70)(H,62,71)(H,63,68)(H,64,69)/t35-,36-,41-,44+,45+,46-,47-,48-,50+/m0/s1
  InChIKey: SOUZAGJRYQSXAP-UZNJVIDBSA-N
• Cross-matching ID:
  PubChem CID: 72710867
  TTD ID: D0Q1XF

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.