MB07811

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Synonyms
Status
Molecule Category Free-form
UNII 3Z11398FNQ

Structure

InChI Key LGGPZDRLTDGYSQ-JADSYQMUSA-N
Smiles Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChI
InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32ClO5P
Molecular Weight 514.99
AlogP 8.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 64.99
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Thyroid hormone receptor beta-1 agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2
- - - 600 -

Target Conservation

Protein: Thyroid hormone receptor beta-1
Description: Thyroid hormone receptor beta
Organism : Homo sapiens
P10828 ENSG00000151090

Cross References

Resources Reference
ChEMBL CHEMBL457748
DrugBank DB15137
FDA SRS 3Z11398FNQ
SureChEMBL SCHEMBL282796
ZINC ZINC000034777163
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