AKK(thioAc)LM21

Ligand id: 8816

Name: AKK(thioAc)LM21

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 8
Rotatable bonds 28
Topological polar surface area 275.16
Molecular weight 647.35
XLogP -1.09
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Database Links
ChEMBL Ligand CHEMBL504711
PubChem CID 44572818
Search Google for chemical match using the InChIKey IIESJRORKKINMK-SVXFZJLFSA-N
Search Google for chemicals with the same backbone IIESJRORKKINMK
Search UniChem for chemical match using the InChIKey IIESJRORKKINMK-SVXFZJLFSA-N
Search UniChem for chemicals with the same backbone IIESJRORKKINMK
Comments
AKK(thioAc)LM21 (compound 3 in [1]) is the most potent inhibitor of the deacetylase activity of SIRT6 reported in [1].