SOBETIROME

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII XQ31741E9Q
EPA CompTox DTXSID60891557

Structure

InChI Key QNAZTOHXCZPOSA-UHFFFAOYSA-N
Smiles Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O4
Molecular Weight 328.41
AlogP 4.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 66.76
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

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 1
3-45 - 0.66-2.5 1.09 -
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
7-18 - 0.1-0.2 0.32 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3-18 - 0.1-2.5 0.32-1.09 -

Cross References

Resources Reference
ChEBI 79988
ChEMBL CHEMBL107400
DrugBank DB07425
FDA SRS XQ31741E9Q
Guide to Pharmacology 2639
KEGG C15618
PDB B72
PubChem 9862248
SureChEMBL SCHEMBL282119
ZINC ZINC000013475083
CONTENTS