Details of the Drug

General Information of Drug (ID: DMFTBPI)

Drug Name
Z-YVAD-FMK
Synonyms benzyloxycarbonyl-Tyr-Val-Ala-Asp(OMe)-fluoromethylketone; caspase-1 Inhibitor VI
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 630.7
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C31H39FN4O9
IUPAC Name
methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxopentanoate
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)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/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)/t19-,23-,24-,27-/m0/s1
InChIKey
MVPQJUFFTWWKBT-LBDWYMBGSA-N
Cross-matching ID
PubChem CID
644196
TTD ID
D0YX4V

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5302).
2 Different molecular events account for butyrate-induced apoptosis in two human colon cancer cell lines. J Nutr. 2002 Jul;132(7):1812-8.