Details of the Drug

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
CHEMBL417149
TTD ID
D0L9AX
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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]
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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
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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.