1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
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Basic information
- CAS
870762-83-7- Standard SMILES
Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1- InChIKey
RGSGTUIDJXHTTO-UHFFFAOYSA-N- Molecular formula
- C21H19F3N2O2
- Average molar mass
- 388.4 g/mol
- Monoisotopic mass
- 388.13986234
Overview
CYM-5478 is a potent and highly selective S1P2 agonist with an EC50 of 119 nM in a TGFa-shedding assay. CYM-5478 protects neural-derived cell lines against Cisplatin toxicity.
Names & identifiers
- Preferred name
- 1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
- IUPAC
- 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
- English name
- CYM-5478
- Molecular formula
- C21H19F3N2O2
- Molecular weight
- 388.38
Names & synonyms
870762-83-71-[2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-oneRefChem:420891854-198-6CYM-54781-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one1-[2-[2,5-dimethyl-1-(phenylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)-2(1H)-pyridinoneCYM 54781-(2-(1-Benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)pyridin-2(1H)-oneorb1700780CHEMBL1359777
Show more names
1-[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl) pyridin-2-one2(1H)-Pyridinone, 1-[2-[2,5-dimethyl-1-(phenylmethyl)-1H-pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)-
SCHEMBL17385572GTPL13459CYM5478CHEBI:233320RGSGTUIDJXHTTO-UHFFFAOYSA-NDTXSID501352467EBC-12078EX-A10169
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 665
Experimental & physicochemical properties
LogP3.46
Physicochemical properties
- Boiling point
- 527.1 · 527.1±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- DMSO: soluble
- form
- A crystalline solid
- pka
- -2.22 · -2.22±0.70(Predicted)
- color
- White to off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H302-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
DescriptionCYM 5478 is a sphingosine-1-phosphate receptor 2 (S1P2) agonist (EC50 = 0.78 μM in a reporter assay). It is selective for S1P2 over S1P1 and S1P3-5 in a TGFα-shedding assay (EC50s = 119, 1,690, 1,950, >10,000, and >10,000 nM, respectively). CYM 5478 (0.1-10 μM) reduces serum starvation-induced decreases in C6 rat glioma cell viability. It also reduces accumulation of reactive oxygen species (ROS) and apoptosis induced by cisplatin in C6 cells when used at a concentration of 10 μM.
UsesCYM-5478 is a potent and highly selective S1P2 agonist with an EC50 of 119 nM in a TGFα-shedding assay. CYM-5478 protects neural-derived cell lines against Cisplatin toxicity[1][2].
Related reactions
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Compound notes
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