CHEBI:31638 - fulvestrant

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ChEBI Name fulvestrant
ChEBI ID CHEBI:31638
Definition A 3-hydroxy steroid that is 17β-estradiol in which the 7α hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Secondary ChEBI IDs CHEBI:87729
Supplier Information ChemicalBook:CB4854412, eMolecules:480469, ZINC000005167659
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2-Nitropropane (2-NP) is an organic compound with the formula (CH3)2CH(NO2). It is used as a solvent. It is a colorless liquid and is classified as a nitro compound.
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Formula C32H47F5O3S
Net Charge 0
Average Mass 606.773
Monoisotopic Mass 606.31661
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
InChIKey VWUXBMIQPBEWFH-WCCTWKNTSA-N
SMILES C=1C=C(C=C2C1[C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)[H])[H])O)C)[H])O
Roles Classification
Biological Role(s): estrogen receptor antagonist
An antagonist at the estrogen receptor.
estrogen antagonist
A compound which inhibits or antagonises the biosynthesis or actions of estrogens.
Application(s): estrogen receptor antagonist
An antagonist at the estrogen receptor.
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
estrogen antagonist
A compound which inhibits or antagonises the biosynthesis or actions of estrogens.
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ChEBI Ontology
Outgoing fulvestrant (CHEBI:31638) has parent hydride estrane (CHEBI:23966)
fulvestrant (CHEBI:31638) has role antineoplastic agent (CHEBI:35610)
fulvestrant (CHEBI:31638) has role estrogen antagonist (CHEBI:50837)
fulvestrant (CHEBI:31638) has role estrogen receptor antagonist (CHEBI:50792)
fulvestrant (CHEBI:31638) is a 17β-hydroxy steroid (CHEBI:35343)
fulvestrant (CHEBI:31638) is a 3-hydroxy steroid (CHEBI:36834)
fulvestrant (CHEBI:31638) is a organofluorine compound (CHEBI:37143)
fulvestrant (CHEBI:31638) is a sulfoxide (CHEBI:22063)
IUPAC Name
7α-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17β-diol
INNs Sources
fulvestrant WHO MedNet
fulvestrant WHO MedNet
fulvestrant KEGG DRUG
fulvestrantum WHO MedNet
Synonyms Sources
(7α,17β)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol IUPAC
ICI 182780 ChemIDplus
ICI-182780 ChemIDplus
Brand Name Source
Faslodex ChemIDplus
Manual Xrefs Databases
1255 DrugCentral
D01161 KEGG DRUG
DB00947 DrugBank
Fulvestrant Wikipedia
LSM-6504 LINCS
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Registry Numbers Types Sources
129453-61-8 CAS Registry Number ChemIDplus
129453-61-8 CAS Registry Number KEGG DRUG
Citations Types Sources
18683044 PubMed citation Europe PMC
19369092 PubMed citation Europe PMC
21319872 PubMed citation Europe PMC
21699443 PubMed citation Europe PMC
25720568 PubMed citation SUBMITTER
Last Modified
22 February 2017