Details of the Drug

General Information of Drug (ID: DMHP6J2)

• Drug Name: PMID25980951-Compound-37
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1197.5
  Logarithm of the Partition Coefficient (xlogp); 9.5
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C70H82F2N10O6
  IUPAC Name: N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]pyridin-3-yl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]pyridin-3-yl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=CN=CC(=C3)C4=C(C=C(C=C4)F)CNC(=O)C5=CC=C(C=C5)C6=CC=C(C=C6)C(=O)NCC7=C(C=CC(=C7)F)C8=CC(=CN=C8)[C@@H]9CCCN9C(=O)[C@H](C1CCCCC1)NC(=O)[C@H](C)NC)NC
  InChI: InChI=1S/C70H82F2N10O6/c1-43(73-3)65(83)79-63(47-13-7-5-8-14-47)69(87)81-31-11-17-61(81)55-33-51(37-75-39-55)59-29-27-57(71)35-53(59)41-77-67(85)49-23-19-45(20-24-49)46-21-25-50(26-22-46)68(86)78-42-54-36-58(72)28-30-60(54)52-34-56(40-76-38-52)62-18-12-32-82(62)70(88)64(48-15-9-6-10-16-48)80-66(84)44(2)74-4/h19-30,33-40,43-44,47-48,61-64,73-74H,5-18,31-32,41-42H2,1-4H3,(H,77,85)(H,78,86)(H,79,83)(H,80,84)/t43-,44-,61-,62-,63-,64-/m0/s1
  InChIKey: MZOSJSCTFRNVMS-PDAHXLKQSA-N
• Cross-matching ID:
  PubChem CID: 57389344
  TTD ID: D07FRU

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.