3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
Basic information
- CAS
185629-22-5- Standard SMILES
CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21- InChIKey
AANFHDFOMFRLLR-UHFFFAOYSA-N- Molecular formula
- C23H26FNO4
- Average molar mass
- 399.5 g/mol
- Monoisotopic mass
- 399.18458647
Overview
BMS961 is a selective retinoic acid receptor gamma (RARgamma) agonist.
Names & identifiers
- Preferred name
- 3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
- IUPAC
- 3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid
- English name
- Benzoic acid, 3-fluoro-4-[[(2R)-hydroxy(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)acetyl]amino]-
- Molecular formula
- C23H26FNO4
- Molecular weight
- 399.46
Names & synonyms
BMS 1899613-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid3-Fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-2-naphthalenyl)acetyl]amino]-benzoic acidSCHEMBL165751C23H26FNO4orb1704655CHEMBL4216904SCHEMBL29613246CHEBI:230491BDBM393289GLXC-02837EX-A14471
Show more names
BMS 961BMS 270394BMS 187948(R)-3-Fluoro-4-(2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido)b3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETYLAMINO]-BENZOIC ACIDBenzoic acid, 3-fluoro-4-[[(2R)-hydroxy(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)acetyl]amino]-Benzoic acid, 3-fluoro-4-[[2-hydroxy-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)acetyl]amino]-3-FLUORO-4-[(R)-2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 634
Physicochemical properties
- Boiling point
- 590.9 · 590.9±50.0 °C(Predicted)
- Density
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- DMSO: soluble
- form
- A crystalline solid
- pka
- 3.92 · 3.92±0.10(Predicted)
- color
- White to off-white
Chemistry & industry
Applications
UsesBMS961 is a potent and selective retinoic acid receptor gamma (RARγ) agonist with IC50 values of 30 nM. RARγ belongs to the family of nuclear receptors which regulates transcription. in vitro, application of BMS961on mouse ear skin was found to cause a significant increase of thymic stromal lymphopoietin (TSLP) transcripts1.
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