General Information of Drug (ID: DMW02H7)

Drug Name
Ac-DEVD-CHO
Synonyms
169332-60-9; Caspase-3 Inhibitor I; N-acetyl-asp-glu-val-asp-al; acetyl-aspartyl-glutamyl-valyl-aspartal; Ac-Asp-Glu-Val-Asp-Aldehyde; AC-ASP-GLU-VAL-ASP-H; CHEMBL417149; CHEBI:59385; 184179-08-6; (4S,7S,10S,13S)-7-(2-carboxyethyl)-4-(carboxymethyl)-13-formyl-10-isopropyl-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oic acid; acetyl-Asp-Glu-Val-Asp-aldehyde; acetyl-Asp-Glu-Val-Asp aldehyde; N-acetyl-Asp-Glu-Val-Asp aldehyde; N-acetyl-Asp-Glu-Val-Asp-aldehyde
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): 5 Molecular Weight (mw) 502.5
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C20H30N4O11
IUPAC Name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
InChIKey
UMBVAPCONCILTL-MRHIQRDNSA-N
Cross-matching ID
PubChem CID
644345
ChEBI ID
CHEBI:59385
TTD ID
D0L9AX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase (CASP) TTZY5KP NOUNIPROTAC Inhibitor [2]
Caspase-3 (CASP3) TTPF2QI CASP3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Caspase-3 (CASP3) DTT CASP3 3.36E-01 0.03 0.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 6527).
2 Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study. Eur J Med Chem. 2010 Sep;45(9):3858-63.