Details of the Drug

General Information of Drug (ID: DM24LNB)

• Drug Name: YVAD

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 466.5
  Logarithm of the Partition Coefficient (xlogp); -3.7
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C21H30N4O8
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
  Canonical SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
  InChI: InChI=1S/C21H30N4O8/c1-10(2)17(25-19(30)14(22)8-12-4-6-13(26)7-5-12)20(31)23-11(3)18(29)24-15(21(32)33)9-16(27)28/h4-7,10-11,14-15,17,26H,8-9,22H2,1-3H3,(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)/t11-,14-,15-,17-/m0/s1
  InChIKey: XVZUMQAMCYSUMS-SIUGBPQLSA-N
• Cross-matching ID:
  PubChem CID: 9847365
  TTD ID: D0B3WF

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] Mice deficient in interleukin-1beta converting enzyme resist anorexia induced by central lipopolysaccharide. Am J Physiol. 1999 Nov;277(5 Pt 2):R1435-43.