Details of the Drug

General Information of Drug (ID: DM1J3LE)

• Drug Name: PMID25980951-Compound-16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 605.7
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C31H45F2N5O5
  IUPAC Name: (3S,7R,8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
  Canonical SMILES: CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOC4=CC=CC=C34)C(=O)[C@H](C5CCC(CC5)(F)F)NC(=O)[C@H](C)NC
  InChI: InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1
  InChIKey: WQLHYSFOEZZZDD-QAPMSZJWSA-N
• Cross-matching ID:
  PubChem CID: 50913339
  TTD ID: D08XOV

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]

References

• [1] Small molecule inhibitor of apoptosis proteins antagonists: a patent review.Expert Opin Ther Pat. 2015 Jul;25(7):755-74.