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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.