Details of the Drug

General Information of Drug (ID: DM0TP2R)

Drug Name
Z-YVAD-CHO
Synonyms CHEMBL159822; Z-YVAD-CHO
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 584.6
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H36N4O9
IUPAC Name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]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)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H36N4O9/c1-17(2)25(28(40)30-18(3)26(38)31-21(15-34)14-24(36)37)33-27(39)23(13-19-9-11-22(35)12-10-19)32-29(41)42-16-20-7-5-4-6-8-20/h4-12,15,17-18,21,23,25,35H,13-14,16H2,1-3H3,(H,30,40)(H,31,38)(H,32,41)(H,33,39)(H,36,37)/t18-,21-,23-,25-/m0/s1
InChIKey
NEIVVNHQVHXDKP-RCGJGYDGSA-N
Cross-matching ID
PubChem CID
44407073
TTD ID
D0P3XJ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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