sobetirome   

GtoPdb Ligand ID: 2639

Synonyms: GC 1 compound | GC-1 | QRX-431
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 66.76
Molecular weight 328.17
XLogP 4.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
Isomeric SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
InChI Key QNAZTOHXCZPOSA-UHFFFAOYSA-N
References
1. Chiellini G, Apriletti JW, Yoshihara HA, Baxter JD, Ribeiro RC, Scanlan TS. (1998)
A high-affinity subtype-selective agonist ligand for the thyroid hormone receptor.
Chem. Biol., 5 (6): 299-306. [PMID:9653548]
2. Schueler PA, Schwartz HL, Strait KA, Mariash CN, Oppenheimer JH. (1990)
Binding of 3,5,3'-triiodothyronine (T3) and its analogs to the in vitro translational products of c-erbA protooncogenes: differences in the affinity of the alpha- and beta-forms for the acetic acid analog and failure of the human testis and kidney alpha-2 products to bind T3.
Mol. Endocrinol., 4 (2): 227-34. [PMID:2158622]
3. Sharma SK, Klee WA, Nirenberg M. (1977)
Opiate-dependent modulation of adenylate cyclase.
Proc. Natl. Acad. Sci. U.S.A., 74 (8): 3365-9. [PMID:269396]