compound 16g [PMID: 35507418]   Click here for help

GtoPdb Ligand ID: 12028

Compound class: Synthetic organic
Comment: This compound is reported as a thyroid receptor β (THRβ)-selective agonist [1]. It activates the wild type receptor and the subfunctional mutant receptor THRβH435R which has impaired sensitivity to thyroid hormones and underlies resistance to thyroid hormone in carriers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 144.28
Molecular weight 548.16
XLogP 3.4
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(F)cc(c1)C(=O)c1cc(C)c(c(c1)C)Oc1ccc2c(c1)c(OC)nc(c2O)C(=O)NCC(=O)O
Isomeric SMILES O=C(NCC(=O)O)c1c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(OC)cc(F)c4)cc3C)cc2c(OC)n1
InChI InChI=1S/C29H25FN2O8/c1-14-7-16(25(35)17-9-18(30)11-20(10-17)38-3)8-15(2)27(14)40-19-5-6-21-22(12-19)29(39-4)32-24(26(21)36)28(37)31-13-23(33)34/h5-12,36H,13H2,1-4H3,(H,31,37)(H,33,34)
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Molecular structure representations generated using Open Babel