Details of the Drug

General Information of Drug (ID: DMHG70W)

• Drug Name: VE-16084
• Synonyms: ICE inhibitors, Sanofi Winthrop; WIN-67694

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Terminated	[1]

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 624.5
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C28H31Cl2N3O9
  IUPAC Name: (3R)-5-(2,6-dichlorobenzoyl)oxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
  Canonical SMILES: C[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
  InChI: InChI=1S/C28H31Cl2N3O9/c1-15(2)24(33-28(40)42-13-17-8-5-4-6-9-17)26(38)31-16(3)25(37)32-20(12-22(35)36)21(34)14-41-27(39)23-18(29)10-7-11-19(23)30/h4-11,15-16,20,24H,12-14H2,1-3H3,(H,31,38)(H,32,37)(H,33,40)(H,35,36)/t16-,20+,24-/m0/s1
  InChIKey: DFQKZFFVISYVDA-GANZUKCXSA-N
• Cross-matching ID:
  PubChem CID: 10009105
  TTD ID: D0A3HF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Caspase-1 (CASP1)	TTCQIBE	CASP1_HUMAN	Inhibitor	[1]

References

• [1] Interleukin-1 beta converting enzyme inhibition blocks progression of type II collagen-induced arthritis in mice. Cytokine. 1996 May;8(5):377-86.