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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Search Google for chemical match using the InChIKey KYUFGGNCJRWMDN-GOYXDOSHSA-N
Search Google for chemicals with the same backbone KYUFGGNCJRWMDN
Search UniChem for chemical match using the InChIKey KYUFGGNCJRWMDN-GOYXDOSHSA-N
Search UniChem for chemicals with the same backbone KYUFGGNCJRWMDN