AKK(thioAc)LM21   Click here for help

GtoPdb Ligand ID: 8816

Compound class: Synthetic organic
Comment: AKK(thioAc)LM21 (compound 3 in [1]) is the most potent inhibitor of the deacetylase activity of SIRT6 reported in [1].
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)CC(C)C)CCCCNC(=S)C)NC(=O)C(N)C
Isomeric SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)CCCCNC(=S)C)NC(=O)[C@@H](N)C
InChI InChI=1S/C28H53N7O6S2/c1-17(2)16-23(27(39)34-22(28(40)41)12-15-43-5)35-26(38)21(11-7-9-14-31-19(4)42)33-25(37)20(10-6-8-13-29)32-24(36)18(3)30/h17-18,20-23H,6-16,29-30H2,1-5H3,(H,31,42)(H,32,36)(H,33,37)(H,34,39)(H,35,38)(H,40,41)/t18-,20-,21-,22-,23-/m0/s1
InChI Key IIESJRORKKINMK-SVXFZJLFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(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 Click here for help
ChEMBL Ligand CHEMBL504711
GtoPdb PubChem SID 252827474
PubChem CID 44572818
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