RINTODESTRANT

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Synonyms
Status
Molecule Category Free-form
UNII W3Y784Y0ES

Structure

InChI Key KOAITBOFZOEDOC-BJMVGYQFSA-N
Smiles Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChI
InChI=1S/C26H19FO5S/c1-14-11-17(27)12-15(2)23(14)24(31)26-25(20-9-6-18(28)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13,28H,1-2H3,(H,29,30)/b10-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H19FO5S
Molecular Weight 462.5
AlogP 6.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 83.83
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
0.24 3.1 - 0.73 27.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.24 0.4-3.1 - 0.73 27.5

Cross References

Resources Reference
ChEMBL CHEMBL4059888
FDA SRS W3Y784Y0ES
SureChEMBL SCHEMBL18940360
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