Details of the Drug

General Information of Drug (ID: DM1EU06)

• Drug Name: PMID25980951-Compound-45
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 632.1
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C30H36ClF2N7O4
  IUPAC Name: (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=C(C=C4)F)Cl)F)OC)C(C)(C)C)NC
  InChI: InChI=1S/C30H36ClF2N7O4/c1-15(34-5)27(41)39-25(30(2,3)4)29(43)40-11-7-8-21(40)28(42)38-20-12-16-19(13-22(20)44-6)35-14-36-26(16)37-18-10-9-17(32)23(31)24(18)33/h9-10,12-15,21,25,34H,7-8,11H2,1-6H3,(H,38,42)(H,39,41)(H,35,36,37)/t15-,21-,25+/m0/s1
  InChIKey: KJLMHHDQQFRBTF-HHCYOLOASA-N
• Cross-matching ID:
  PubChem CID: 56924622
  TTD ID: D0UU7G

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.