Ac-VEID-CHO   Click here for help

GtoPdb Ligand ID: 8566

Synonyms: acetyl-Val-Ile-Asp-aldehyde
Compound class: Synthetic organic
Comment: Ac-VEID-CHO is reported as an inhibitor of caspase 6 (CASP6) [1]. Caspase 6 has been investigated as a potential drug target for the treatment of Parkinson's disease, based on the role of the enzyme in mediating the cleavage of the huntingtin protein into toxic fragments.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 6
Rotatable bonds 20
Topological polar surface area 208.07
Molecular weight 500.25
XLogP -0.4
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=CC(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C)CCC(=O)O)CC(=O)O
Isomeric SMILES O=C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CCC(=O)O)CC(=O)O
InChI InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15-,18-,19-/m0/s1
InChI Key KYUFGGNCJRWMDN-GOYXDOSHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Synonyms Click here for help
acetyl-Val-Ile-Asp-aldehyde
Database Links Click here for help
ChEMBL Ligand CHEMBL478081
GtoPdb PubChem SID 252166767
PubChem CID 15487887
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