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ERD-308

CAT: 0931-T13685-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T13685-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2320561-35-9
Target
PROTACs, Estrogen Receptor/ERR
Related Pathways
PROTAC, Endocrinology/Hormones
Bioactivity
ERD-308 induces >95% of ER degradation at concentrations as low as 5 nM in both cell lines (DC50 (concentration causing 50% of protein degradation) of 0.17 nM and 0.43 nM in MCF-7 and T47D ER+ cells, respectively) .ERD-308 is a highly potent PROTAC degrader of estrogen receptor (ER) for ER positive breast cancer treatment.
Smiles
C(=O)(C1=C(SC=2C1=CC=C(O)C2)C3=CC=C(O)C=C3)C4=CC=C(OCCN(CCCCCOCC(N[C@H](C(=O)N5[C@H](C(N[C@@H](C)C6=CC=C(C=C6)C=7SC=NC7C)=O)C[C@@H](O)C5)[C@](C)(C)C)=O)CC)C=C4
Molecular Formula
C55H65N5O9S2
Molecular Weight
1004.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4R)-1-[(2S)-2-[[2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS Number2320561-35-9
PubChem CID138454799
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC55H65N5O9S2
Molecular Weight1004.3
XLogP9
Topological Polar Surface Area247
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count23
Heavy Atom Count71
Formal Charge0
Complexity1700
SMILES
CCN(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C)C2=CC=C(C=C2)C3=C(N=CS3)C)O)C(C)(C)C)CCOC4=CC=C(C=C4)C(=O)C5=C(SC6=C5C=CC(=C6)O)C7=CC=C(C=C7)O
InChI
InChI=1S/C55H65N5O9S2/c1-7-59(26-28-69-43-22-17-37(18-23-43)49(65)48-44-24-21-41(62)30-46(44)71-51(48)39-15-19-40(61)20-16-39)25-9-8-10-27-68-32-47(64)58-52(55(4,5)6)54(67)60-31-42(63)29-45(60)53(66)57-34(2)36-11-13-38(14-12-36)50-35(3)56-33-70-50/h11-24,30,33-34,42,45,52,61-63H,7-10,25-29,31-32H2,1-6H3,(H,57,66)(H,58,64)/t34-,42+,45-,52+/m0/s1
InChIKey
BQXUPNKLZNSUMC-YUQWMIPFSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2S)-2-[[2-[5-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS: 2320561-35-9
CID: 138454799
Formula: C55H65N5O9S2
MW: 1004.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1004.3
XLogP39
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count23
Exact Mass1003.42237102
Monoisotopic Mass1003.42237102
Topological Polar Surface Area247 Ų
Heavy Atom Count71
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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