Win 54,461
Basic information
- CAS
166599-63-9- Standard SMILES
COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(Br)ccc23)cc1- InChIKey
DUYGSAPQVOBOCS-UHFFFAOYSA-N- Molecular formula
- C23H25BrN2O3
- Average molar mass
- 457.4 g/mol
- Monoisotopic mass
- 456.10486
Names & identifiers
- Preferred name
- Win 54,461
- IUPAC
- [6-bromo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
- English name
- WIN 54461
- Molecular formula
- C23H25BrN2O3
- Molecular weight
- 457.36
Names & synonyms
166599-63-9WIN 54,461379WF7JJ36(6-Bromo-2-methyl-1-(2-(4-morpholinyl)ethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanoneMethanone, (6-bromo-2-methyl-1-(2-(4-morpholinyl)ethyl)-1H-indol-3-yl)(4-methoxyphenyl)-RefChem:1948826-Bromopravadoline[6-bromo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanoneWIN 54461UNII-379WF7JJ36CHEMBL310741DUYGSAPQVOBOCS-UHFFFAOYSA-N
Show more names
6-Bromopravadoline, 10 mM in DMSOMethanone, [6-bromo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](4-methoxyphenyl)-
C23H25BrN2O3DTXSID901017332RGA59963BDBM50032586AKOS040758562PD020018TS-08995NS00018414
Database identifiers
- CAS
166599-63-9- PubChem CID
- 9868699
- DTXSID
DTXSID901017332- ChEMBL
CHEMBL310741- UNII
- 379WF7JJ36
- Nikkaji
- J668.726A
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 548
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 590.3 · 590.3±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- solubility
- 10 mg/ml; · DMF: 10 mg/ml; DMF:PBS (pH 7.2)(1:3): 0.25 mg/ml; DMSO: 2 mg/ml
- form
- A crystalline solid
- pka
- 6.98 · 6.98±0.10(Predicted)
- FDA UNII
- 379 WF7JJ36 · 379WF7JJ36
Chemistry & industry
Applications
UsesWin 54461 is a pharmacophoric element for (aminoalkyl)indole CB1 cannabinoid receptor agonists and is known to exhibit receptor antagonist activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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