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PROTAC ERRα Degrader-3

CAT: 0931-T39837-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T39837-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2306388-65-6
Target
Estrogen Receptor/ERR, PROTACs
Related Pathways
Endocrinology/Hormones, PROTAC
Bioactivity
PROTAC ERRα Degrader-3 is a highly effective and selective von Hippel-Lindau-based ligand that efficiently degrades the ERRα protein, reducing its levels by >80% at a concentration of 30 nM. Notably, this compound shows no activity against the ERRβ and ERRγ proteins.
Smiles
COc1cc(\C=C(/C#N)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F
Molecular Formula
C47H50F6N6O7S
Molecular Weight
957
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC ERR|A Degrader-3
CAS Number2306388-65-6
PubChem CID155561684
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[[(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC47H50F6N6O7S
Molecular Weight957.0
XLogP7.5
Topological Polar Surface Area211
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count67
Formal Charge0
Complexity1760
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCNC(=O)/C(=C/C4=CC(=C(C=C4)OCC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)OC)/C#N)O
InChI
InChI=1S/C47H50F6N6O7S/c1-27-40(67-26-57-27)30-12-9-28(10-13-30)23-56-43(63)36-21-34(60)24-59(36)44(64)41(45(2,3)4)58-39(61)8-6-7-17-55-42(62)32(22-54)18-29-11-16-37(38(19-29)65-5)66-25-31-14-15-33(46(48,49)50)20-35(31)47(51,52)53/h9-16,18-20,26,34,36,41,60H,6-8,17,21,23-25H2,1-5H3,(H,55,62)(H,56,63)(H,58,61)/b32-18+/t34-,36+,41-/m1/s1
InChIKey
POTUUCUOBIVSIX-BDUCEWPUSA-N
Chemical Structure
2D Structure
2D structure of PROTAC ERR|A Degrader-3
CAS: 2306388-65-6
CID: 155561684
Formula: C47H50F6N6O7S
MW: 957.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight957.0
XLogP37.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass956.33658810
Monoisotopic Mass956.33658810
Topological Polar Surface Area211 Ų
Heavy Atom Count67
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-139185-01PROTAC ERRα Degrader-3
GSD38885-01PROTAC ERRα Degrader-2
GSD38884-01PROTAC ERRα Degrader-1
HY-128838A-01(rel) -PROTAC ERRα Degrader-1
A18904-1PROTAC ERRα Degrader-2 1mg
A18910-5PROTAC ERRα Degrader-1 5mg
A18904-5PROTAC ERRα Degrader-2 5mg
A18910-1PROTAC ERRα Degrader-1 1mg
A18904-10PROTAC ERRα Degrader-2 10mg
A18910-10PROTAC ERRα Degrader-1 10mg

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