Details of the Drug

General Information of Drug (ID: DM6OEHK)

• Drug Name: PMID25980951-Compound-22
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 580.7
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H40N6O4S
  IUPAC Name: (2S)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(8-phenylimidazo[1,2-a]pyridin-2-yl)-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)C3=CN4C=CC=C(C4=N3)C5=CC=CC=C5)C(C)(C)C)NC
  InChI: InChI=1S/C30H40N6O4S/c1-19(31-5)28(37)33-26(30(2,3)4)29(38)35-16-14-24-25(35)22(17-36(24)41(6,39)40)23-18-34-15-10-13-21(27(34)32-23)20-11-8-7-9-12-20/h7-13,15,18-19,22,24-26,31H,14,16-17H2,1-6H3,(H,33,37)/t19-,22+,24+,25+,26+/m0/s1
  InChIKey: CDYZPYAGGGZKJG-PFCQFSIYSA-N
• Cross-matching ID:
  PubChem CID: 53239649
  TTD ID: D03VPP

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.