Details of the Drug

General Information of Drug (ID: DMIE0MR)

• Drug Name: PMID25980951-Compound-21
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 516.6
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C23H34F2N4O5S
  IUPAC Name: (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2S(=O)(=O)C)OC3=CC(=C(C=C3)F)F)C(C)(C)C)NC
  InChI: InChI=1S/C23H34F2N4O5S/c1-13(26-5)21(30)27-20(23(2,3)4)22(31)28-10-9-17-19(28)18(12-29(17)35(6,32)33)34-14-7-8-15(24)16(25)11-14/h7-8,11,13,17-20,26H,9-10,12H2,1-6H3,(H,27,30)/t13-,17+,18-,19-,20+/m0/s1
  InChIKey: JFUYRIMMOJAVPX-FOGBYNIYSA-N
• Cross-matching ID:
  PubChem CID: 49818910
  TTD ID: D03DQW

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]
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.