Details of the Drug

General Information of Drug (ID: DMVSW5N)

• Drug Name: PMID25980951-Compound-6
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 469.6
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C25H35N5O4
  IUPAC Name: (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-(prop-2-enoylamino)phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NCC3=CC(=CC=C3)NC(=O)C=C)NC
  InChI: InChI=1S/C25H35N5O4/c1-4-22(31)28-18-9-7-8-17(14-18)15-27-24(33)21-13-12-19-10-5-6-11-20(25(34)30(19)21)29-23(32)16(2)26-3/h4,7-9,14,16,19-21,26H,1,5-6,10-13,15H2,2-3H3,(H,27,33)(H,28,31)(H,29,32)/t16-,19-,20-,21-/m0/s1
  InChIKey: KIYJPROOFKKHPR-FIRPJDEBSA-N
• Cross-matching ID:
  PubChem CID: 58491512
  TTD ID: D09VAX

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]
Melanoma inhibitor of apoptosis protein (ML-IAP)	TTHZ8TA	BIRC7_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.