Basic information
- CAS
68307-81-3- Standard SMILES
COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c3ccccc3CC2)cc1.CS(=O)(=O)O- InChIKey
RAHJASYQAFJPFD-UHFFFAOYSA-N- Molecular formula
- C31H35NO6S
- Average molar mass
- 549.7 g/mol
- Monoisotopic mass
- 549.21850884
Overview
Trioxifene Mesylate is a mesylate salt form of trioxifene, a nonsteroidal selective estrogen receptor modulator (SERM). Trioxifene competitively inhibits the binding of estradiol to estrogen receptor alpha (ER alpha), resulting in ER alpha-mediated gene expression. Clinical development of Trioxifene has not proceeded because of lack of superior results over tamoxifen and side effect profile. (NCI)
Names & identifiers
- Preferred name
- Methanone, (3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, methanesulfonate (1:1)
- IUPAC
- methanesulfonic acid;[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
- English name
- Trioxifene
- Molecular formula
- C31H35NO6S
- Molecular weight
- 549.6777
Names & synonyms
Trioxifene mesylate68307-81-3Trioxifene mesilateCOMPOUND 133314COMPOUND-13331463ZD22G88L3,4-Dihydro-2-(p-methoxyphenyl)-1-naphthyl p-(2-(1-pyrrolidinyl)ethoxy)phenyl ketone methanesulfonateDTXSID00218461LY-133314RefChem:925570trioxifene methanesulfonateDTXCID20140952
Show more names
LY 133314
Methanone, (3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, methanesulfonate (1:1)Trioxifene mesylate [USAN]Trioxifene (mesylate)methanesulfonic acid;[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanoneTrioxifene mesylate (USAN)Methanone, (3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, methanesulfonateLilly compound LY133314LY133314
Database identifiers
- CAS
68307-81-3- PubChem CID
- 50138
- DTXSID
DTXSID00218461- ChEMBL
CHEMBL2104447- UNII
- 63ZD22G88L
Properties
Computed structural properties
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 788
Physicochemical properties
- FDA UNII
- 63 ZD22G88L · 63ZD22G88L
Chemistry & industry
Applications
UsesAnti-estrogen.
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…