Details of the Drug

General Information of Drug (ID: DMTJRCS)

• Drug Name: PMID25980951-Compound-43
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1103.4
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C62H78N12O7
  IUPAC Name: (2S)-N-[(5S,8S,10aR)-3-[5-[5-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-(4-phenyl-1H-benzimidazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-5-oxopentoxy]pentanoyl]-6-oxo-8-(4-phenyl-1H-benzimidazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C3=NC4=C(C=CC=C4N3)C5=CC=CC=C5)C(=O)CCCCOCCCCC(=O)N6CC[C@H]7CC[C@H](N7C(=O)[C@H](C6)NC(=O)[C@H](C)NC)C8=NC9=C(C=CC=C9N8)C1=CC=CC=C1)NC
  InChI: InChI=1S/C62H78N12O7/c1-39(63-3)59(77)67-49-37-71(33-31-43-27-29-51(73(43)61(49)79)57-65-47-23-15-21-45(55(47)69-57)41-17-7-5-8-18-41)53(75)25-11-13-35-81-36-14-12-26-54(76)72-34-32-44-28-30-52(74(44)62(80)50(38-72)68-60(78)40(2)64-4)58-66-48-24-16-22-46(56(48)70-58)42-19-9-6-10-20-42/h5-10,15-24,39-40,43-44,49-52,63-64H,11-14,25-38H2,1-4H3,(H,65,69)(H,66,70)(H,67,77)(H,68,78)/t39-,40-,43+,44+,49-,50-,51-,52-/m0/s1
  InChIKey: ZPYWWTKXCOYJBE-LLUFGHGUSA-N
• Cross-matching ID:
  PubChem CID: 52919959
  ChEBI ID: CHEMBL3657131
  TTD ID: D0HY5Q

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]
Cellular inhibitor of apoptosis 2 (BIRC3)	TTIRY6K	BIRC3_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.