BRILANESTRANT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 9MM2R1A06R

Structure

InChI Key BURHGPHDEVGCEZ-KJGLQBJMSA-N
Smiles CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChI
InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20ClFN2O2
Molecular Weight 446.91
AlogP 6.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 65.98
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor alpha antagonist ANTAGONIST Other
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
0.7-0.8 0.5-24 - 0.37 53.4
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
- 8.8 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 1
- 990 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.7-17 0.2-990 - 0.37 53.4
Rattus norvegicus
- - - - 79-81

Target Conservation

Protein: Estrogen receptor alpha
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831

Cross References

Resources Reference
ChEMBL CHEMBL3581693
DrugBank DB12253
FDA SRS 9MM2R1A06R
PubChem 56941241
SureChEMBL SCHEMBL766995
ZINC ZINC000114545220
CONTENTS