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PROTAC ERα Degrader-10

CAT: 0804-HY-170336Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-170336Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PROTAC ERα Degrader-10 (Compound 160a) is an orally active degrader for ERα with DC50 of 0.37-1.1 nM, in cells MCF7, T47D and CAMA-1. PROTAC ERα Degrader-10 exhibits antitumor efficacy in mouse model[1]. (Pink: ligand for target protein ; Black: linker (HY-30105) ; Blue: ligand for E3 ligase Cereblon (HY-168055) )
CAS Number
2421260-43-5
UNSPSC
12352005
Target
Estrogen Receptor/ERR; PROTACs
Related Pathways
PROTAC; Vitamin D Related/Nuclear Receptor
Field of Research
Cancer
Smiles
CC/C(C1=CC=CC=C1)=C(C2=CC=C(N3CCC(CN4CCN(C5=CC(CN([C@H]6CCC(NC6=O)=O)C7=O)=C7C=C5)CC4)CC3)C=C2)\C8=CC=C(O)C=C8
Molecular Formula
C45H49N5O4
Molecular Weight
723.90
References & Citations
[1]Fan J, et al., Novel compounds having estrogen receptor alpha degradation activity and uses thereof. US20200157078.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Xuh4A74zzv
CAS Number2421260-43-5
PubChem CID146566288
IUPAC Name(3S)-3-[6-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
Molecular FormulaC45H49N5O4
Molecular Weight723.9
XLogP7.5
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count54
Formal Charge0
Complexity1330
SMILES
CC/C(=C(/C1=CC=C(C=C1)N2CCC(CC2)CN3CCN(CC3)C4=CC5=C(C=C4)C(=O)N(C5)[C@H]6CCC(=O)NC6=O)\C7=CC=C(C=C7)O)/C8=CC=CC=C8
InChI
InChI=1S/C45H49N5O4/c1-2-39(32-6-4-3-5-7-32)43(34-10-15-38(51)16-11-34)33-8-12-36(13-9-33)48-22-20-31(21-23-48)29-47-24-26-49(27-25-47)37-14-17-40-35(28-37)30-50(45(40)54)41-18-19-42(52)46-44(41)53/h3-17,28,31,41,51H,2,18-27,29-30H2,1H3,(H,46,52,53)/b43-39+/t41-/m0/s1
InChIKey
BMBNNENJXSGVDJ-APTBUVIGSA-N
Chemical Structure
2D Structure
2D structure of Xuh4A74zzv
CAS: 2421260-43-5
CID: 146566288
Formula: C45H49N5O4
MW: 723.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight723.9
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass723.37845506
Monoisotopic Mass723.37845506
Topological Polar Surface Area96.4 Ų
Heavy Atom Count54
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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