FULVESTRANT

Search structure
Trade Names:
Synonyms:
Status: Approved (2002)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L02BA03
UNII: 22X328QOC4

Structure
InChI Key VWUXBMIQPBEWFH-WCCTWKNTSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Estrogen receptor antagonist DailyMed Wikipedia
Primary Target
Estrogen receptor-α
Estrogen receptor-β
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 55900 - - -
Enzyme Oxidoreductase
- - - - 16
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 6 - 26 -
Epigenetic regulator Eraser Histone deacetylase HDAC class III
- 2600 - - -
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 6
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
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
1950 - - - -
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
0-1 0-24 5 1-8 40-117
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
- 4-44 - 1-8 40-117
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 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Breast Neoplasms 4 D001943 ClinicalTrials
Breast Neoplasms 4 D001943 ClinicalTrials
Neoplasm Metastasis 3 D009362 ClinicalTrials
Carcinoma, Lobular 3 D018275 ClinicalTrials
Uterine Neoplasms 2 D014594 ClinicalTrials
Sarcoma, Endometrial Stromal 2 D018203 ClinicalTrials
Hypertension, Pulmonary 2 D006976 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Fibrous Dysplasia, Polyostotic 2 D005359 ClinicalTrials
Carcinoma, Intraductal, Noninfiltrating 2 D002285 ClinicalTrials
Carcinoma 2 D002277 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Lupus Erythematosus, Systemic 2 D008180 ClinicalTrials
Genital Neoplasms, Female 2 D005833 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Mesothelioma 1 D008654 ClinicalTrials
Lymphoma, Non-Hodgkin 1 D008228 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Urinary Bladder Neoplasms 1 D001749 ClinicalTrials
Hereditary Breast and Ovarian Cancer Syndrome 1 D061325 ClinicalTrials
Carcinoma, Ductal 1 D044584 ClinicalTrials
Small Cell Lung Carcinoma 1 D055752 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
15.44
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
9.54
Musculoskeletal and connective tissue disorders
8.94
Nervous system disorders
8.48
Injury, poisoning and procedural complications
7.41
Respiratory, thoracic and mediastinal disorders
6.26
Gastrointestinal disorders
5.97
Skin and subcutaneous tissue disorders
5.57
Vascular disorders
5.15
Investigations
5.1
Cardiac disorders
3.6
Blood and lymphatic system disorders
3.18
Psychiatric disorders
2.8
Reproductive system and breast disorders
2.49
Metabolism and nutrition disorders
2.31

Cross References

Resources Reference
CAS NUMBER 129453-61-8
ChEBI 31638
ChEMBL CHEMBL1358
DrugBank DB00947
DrugCentral 1255
EPA CompTox DTXSID4022369
FDA SRS 22X328QOC4
Guide to Pharmacology 1015
KEGG D01161
PharmGKB PA164747170
PubChem 104741
SureChEMBL SCHEMBL8209
ZINC ZINC03995809
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