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CHEBI:40710 - ICI-164384

ChEBI IDCHEBI:40710
ChEBI NameICI-164384
Stars
DefinitionA 3-hydroxy steroid that is 17β-estradiol substituted by a 11-[butyl(methyl)amino]-11-oxoundecyl group at position 7R. It is a steroidal antioestrogen that inhibits the cell proliferation of breast-carcinoma cell lines.
Secondary ChEBI IDCHEBI:34796
Last Modified16 August 2021
DownloadsMolfile
FormulaC34H55NO3
Net Charge0
Average Mass525.818
Monoisotopic Mass525.41819
SMILES[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H]
InChIInChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
InChIKeyBVVFOLSZMQVDKV-KXQIQQEYSA-N
Wikipedia
Roles Classification
Biological Role:
estrogen receptor antagonist  An antagonist at the estrogen receptor.
Applications:
anti-estrogen  A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
estrogen receptor antagonist  An antagonist at the estrogen receptor.
ChEBI Ontology
Outgoing Relation(s)
ICI-164384 (CHEBI:40710) has functional parent 17β-estradiol (CHEBI:16469)
ICI-164384 (CHEBI:40710) has role anti-estrogen (CHEBI:50751)
ICI-164384 (CHEBI:40710) has role antineoplastic agent (CHEBI:35610)
ICI-164384 (CHEBI:40710) has role estrogen receptor antagonist (CHEBI:50792)
ICI-164384 (CHEBI:40710) is a 17β-hydroxy steroid (CHEBI:35343)
ICI-164384 (CHEBI:40710) is a 3-hydroxy steroid (CHEBI:36834)
ICI-164384 (CHEBI:40710) is a tertiary carboxamide (CHEBI:140326)
IUPAC Name 
N-butyl-11-[3,17β-dihydroxyestra-1(10),2,4-trien-7α-yl]-N-methylundecanamide
Synonyms  Source
ICI 164384ChemIDplus
N-n-butyl-N-methyl-11-(3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl)undecanamideChEBI
N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-undecanamidePDBeChem
N-butyl-11-[(7α,9β,13α,14β,17α)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamidePDBeChem
ICI M164384ChemIDplus
ICI 164,384ChemIDplus
Manual XrefsDatabases
AOEPDBeChem
C14758KEGG COMPOUND
DB03860DrugBank
ICI-164384Wikipedia
94580ChemSpider
Registry NumbersSources
CAS:98007-99-9ChemIDplus
CAS:98007-99-9KEGG COMPOUND
Citations