EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:40710 - ICI-164384

Default Structure
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.
estrogen receptor antagonist  An antagonist at the estrogen receptor.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
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
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
N-n-butyl-N-methyl-11-(3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl)undecanamideChEBI
N-n-butyl-N-methyl-11-[3,17β-dihydroxyestra-1,3,5(10)-trien-7α-yl]undecanamideKEGG COMPOUND
ICI 164,384ChemIDplus
ICI 164384ChemIDplus
Manual XrefsDatabases
94580ChemSpider
AOEPDBeChem
C14758KEGG COMPOUND
DB03860DrugBank
ICI-164384Wikipedia
Registry NumbersSources
CAS:98007-99-9KEGG COMPOUND
CAS:98007-99-9ChemIDplus
Citations