FULVESTRANT

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L02BA03
UNII 22X328QOC4
EPA CompTox DTXSID4022369

Structure

InChI Key VWUXBMIQPBEWFH-WCCTWKNTSA-N
Smiles C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChI
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H47F5O3S
Molecular Weight 606.78
AlogP 8.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 57.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor antagonist ANTAGONIST DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 15.7
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 6 - 26 -
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 5.7
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
- 790 - - 62.1
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
0.4-1.4 0.06-88.5 4.69 0.668-7.63 40.3-117
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
- 0.21-44.1 - 0.668-7.63 40.3-117
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group B Nuclear hormone receptor subfamily 3 group B member 1
- 2 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 3
- 0.2089 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.4-2.4 0.06-790 4.69 0.668-26 15.7-62.1
Mus musculus
- - - - 11-95
Oryctolagus cuniculus
- - - - 5.7
Rattus norvegicus
- 5.888 - - 40.3-117

Target Conservation

Protein: Estrogen receptor
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831
Protein: Estrogen receptor
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009

Cross References

Resources Reference
ChEBI 31638
ChEMBL CHEMBL1358
DrugBank DB00947
DrugCentral 1255
FDA SRS 22X328QOC4
Guide to Pharmacology 1015
KEGG D01161
PharmGKB PA164747170
PubChem 104741
SureChEMBL SCHEMBL8209
ZINC ZINC03995809
CONTENTS