Details of the Drug

General Information of Drug (ID: DMGHR4D)

• Drug Name: PMID25980951-Compound-13
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 472.5
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C25H30F2N4O3
  IUPAC Name: (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC2=CC=CC=C2[C@H]1C(=O)NC3=C(C=CC=C3F)F)C(C)(C)C)NC
  InChI: InChI=1S/C25H30F2N4O3/c1-14(28-5)22(32)30-21(25(2,3)4)24(34)31-13-15-9-6-7-10-16(15)20(31)23(33)29-19-17(26)11-8-12-18(19)27/h6-12,14,20-21,28H,13H2,1-5H3,(H,29,33)(H,30,32)/t14-,20-,21+/m0/s1
  InChIKey: YVSLGVHZPIUKJU-SZFUDVHCSA-N
• Cross-matching ID:
  PubChem CID: 73296970
  TTD ID: D0U5TX

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.