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PROTAC ERα Degrader-7

CAT: 0931-T87264-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87264-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3025781-93-2
Target
PROTACs, Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones, PROTAC
Bioactivity
PROTAC ERα Degrader-7 (Compound i-320) is a powerful PROTAC degrader targeting the estrogen receptor alpha (ERα), exhibiting a DC50 of 0.000006 μM. This compound consists of a cereblon-binding segment, LBM, connected to ERBM, an ERα-binding ligand that includes a benzofused partially saturated 6-membered carbocyclic or heterocyclic ring [1].
Smiles
FC1(F)C[C@@H]([C@@H](C=2C1=CC(O)=CC2)C3=CC=C(C=C3)N4CCC(CN5CCN(CC5)C=6C=C7C(=CC6)C(=O)N(C7)[C@@H]8C(=O)NC(=O)CC8)CC4)C9=CC=C(C)C=C9
Molecular Formula
C46H49F2N5O4
Molecular Weight
773.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC ER|A Degrader-7
CAS Number3025781-93-2
PubChem CID170706247
IUPAC Name(3S)-3-[6-[4-[[1-[4-[(1R,2S)-4,4-difluoro-6-hydroxy-2-(4-methylphenyl)-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
Molecular FormulaC46H49F2N5O4
Molecular Weight773.9
XLogP6.7
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count57
Formal Charge0
Complexity1440
SMILES
CC1=CC=C(C=C1)[C@H]2CC(C3=C([C@H]2C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)[C@H]9CCC(=O)NC9=O)C=CC(=C3)O)(F)F
InChI
InChI=1S/C46H49F2N5O4/c1-29-2-4-31(5-3-29)39-26-46(47,48)40-25-36(54)11-13-38(40)43(39)32-6-8-34(9-7-32)51-18-16-30(17-19-51)27-50-20-22-52(23-21-50)35-10-12-37-33(24-35)28-53(45(37)57)41-14-15-42(55)49-44(41)56/h2-13,24-25,30,39,41,43,54H,14-23,26-28H2,1H3,(H,49,55,56)/t39-,41+,43-/m1/s1
InChIKey
RKKWTKKUAWFCPD-UQLXXLJFSA-N
Chemical Structure
2D Structure
2D structure of PROTAC ER|A Degrader-7
CAS: 3025781-93-2
CID: 170706247
Formula: C46H49F2N5O4
MW: 773.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight773.9
XLogP36.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass773.37526139
Monoisotopic Mass773.37526139
Topological Polar Surface Area96.4 Ų
Heavy Atom Count57
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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