compound 2 [Maurer et al., 2012]   

GtoPdb Ligand ID: 8823

Compound class: Synthetic organic
Comment: Compound 2 is an inhibitor of the NAD+-dependent histone deacetylase, sirtuin 5 (SIRT5) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 94.64
Molecular weight 405.99
XLogP 3.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C=CCN1C(=S)NC(=O)C(=Cc2ccc(o2)c2cccc(c2Cl)Cl)C1=O
Isomeric SMILES C=CCN1C(=S)NC(=O)/C(=C\c2ccc(o2)c2cccc(c2Cl)Cl)/C1=O
InChI InChI=1S/C18H12Cl2N2O3S/c1-2-8-22-17(24)12(16(23)21-18(22)26)9-10-6-7-14(25-10)11-4-3-5-13(19)15(11)20/h2-7,9H,1,8H2,(H,21,23,26)/b12-9+
InChI Key NASLGRREAVKNNT-FMIVXFBMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Database Links
ChEMBL Ligand CHEMBL2203548
GtoPdb PubChem SID 252827480
PubChem CID 2248572
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