fulvestrant (CHEBI:31638)

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CHEBI:31638 - fulvestrant

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ChEBI ID	CHEBI:31638
ChEBI Name	fulvestrant
Stars
Definition	A 3-hydroxy steroid that is 17β-estradiol in which the 7α hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group.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.
Secondary ChEBI ID	CHEBI:87729
Last Modified	22 February 2017
Submitter	Margaret Duesbury
Downloads	Molfile

Formula	C32H47F5O3S
Net Charge	0
Average Mass	606.782
Monoisotopic Mass	606.31661
SMILES	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
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

Wikipedia

Roles Classification

Biological Roles:	estrogen receptor antagonist An antagonist at the estrogen receptor. estrogen antagonist A compound which inhibits or antagonises the biosynthesis or actions of estrogens.
Applications:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. estrogen receptor antagonist An antagonist at the estrogen receptor. estrogen antagonist A compound which inhibits or antagonises the biosynthesis or actions of estrogens.

ChEBI Ontology

Outgoing Relation(s)
	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	Source
fulvestrant	KEGG DRUG
fulvestrantum	WHO MedNet
fulvestrant	WHO MedNet
fulvestrant	WHO MedNet

Synonyms	Source
ICI-182780	ChemIDplus
ICI 182780	ChemIDplus
(7α,17β)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol	IUPAC

Brand Name	Source
Faslodex	ChemIDplus

Manual Xrefs	Databases
D01161	KEGG DRUG
DB00947	DrugBank
Fulvestrant	Wikipedia
LSM-6504	LINCS
1255	DrugCentral

Registry Numbers	Sources
CAS:129453-61-8	KEGG DRUG
CAS:129453-61-8	ChemIDplus

Citations