PROTAC ERRalpha Degrader-1
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Basic information
- CAS
2306388-84-9- Standard SMILES
COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)NCCNC(=O)/C(C#N)=C/c3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)C(=O)C2)c(OC(C)C)c1- InChIKey
ZVQCWVLBPYOZNC-XNCCLBLBSA-N- Molecular formula
- C54H49Cl2F6N7O8
- Average molar mass
- 1,108.9 g/mol
- Monoisotopic mass
- 1,107.2923859
Names & identifiers
- Preferred name
- PROTAC ERRalpha Degrader-1
- IUPAC
- (E)-N-[2-[[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
- English name
- PROTAC ERRα Degrader-1
- Molecular formula
- C54H49Cl2F6N7O8
- Molecular weight
- 1108.91
Names & synonyms
2306388-84-9PROTAC ERRalpha Degrader-1PROTAC ERR|A Degrader-1ERRalpha Degrader-1(E)-N-(2-(2-(4-((4R,5S)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)-2-oxopiperazin-1-yl)acetamido)ethyl)-3-(4-((2,4-bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyanoacrylamide(E)-N-[2-[[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide(rel)-PROTAC ERR|A Degrader-1PROTAC ERR?? Degrader-1YQF1925GLXC-21985AKOS040743823HY-128838
Show more names
PROTAC ERRα Degrader-11-Piperazineacetamide, 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-N-[2-[[(2E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-1-oxo-2-propen-1-yl]amino]ethyl]-2-oxo-
Properties
Computed structural propertiesFilling in
- XLogP
- 9.3
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 17
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 2,130
Physicochemical properties
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 11.8 · 11.80±0.46(Predicted)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
DescriptionERRα Degrader-1 is a Novel PROTAC Estrogen-related Receptor α (ERRα) Degrader.
UsesPROTAC ERRα Degrader-1 comprises a MDM2 ligand binding group, a linker and an estrogen-related receptor alpha (ERRa) binding group. PROTAC ERRα Degrader-1 is an PROTAC estrogen-related receptor alpha (ERRa) degrader[1].
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