compound 17 [PMID: 23570514]   

GtoPdb Ligand ID: 8778

Compound class: Synthetic organic
Comment: Compound 17 is one of a number of pan SIRT1/2/3 inhibitors identified in [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 183.99
Molecular weight 515.17
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ccc(s1)C(=O)OC(C)(C)C)NCCC1CCN(CC1)c1ncnc2c1sc(c2)C(=O)N
Isomeric SMILES O=C(c1ccc(s1)C(=O)OC(C)(C)C)NCCC1CCN(CC1)c1ncnc2c1sc(c2)C(=O)N
InChI InChI=1S/C24H29N5O4S2/c1-24(2,3)33-23(32)17-5-4-16(34-17)22(31)26-9-6-14-7-10-29(11-8-14)21-19-15(27-13-28-21)12-18(35-19)20(25)30/h4-5,12-14H,6-11H2,1-3H3,(H2,25,30)(H,26,31)
InChI Key XZEVSGANERUOOE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
tert-butyl 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylate
Database Links
ChEMBL Ligand CHEMBL2332041
GtoPdb PubChem SID 252827436
PubChem CID 71654771
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