Details of the Drug

General Information of Drug (ID: DMCE8K1)

• Drug Name: Z-VAD-CHO
• Synonyms: CHEMBL320954; Z-VAD-CHO; ZVAD-CHO; BDBM50176519; (S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-butyric acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 421.4
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C20H27N3O7
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1
  InChI: InChI=1S/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/t13-,15-,17-/m0/s1
  InChIKey: YYQWNJQKDSNAES-QRTARXTBSA-N
• Cross-matching ID:
  PubChem CID: 10112904
  TTD ID: D0X8XO

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] Tethering identifies fragment that yields potent inhibitors of human caspase-1. Bioorg Med Chem Lett. 2006 Feb;16(3):559-62.