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ER degrader 1

CAT: 0804-HY-142925Size: 1 EachDry Ice: NoHazardous: No
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Description
ER degrader 1 is a potent degrader of estrogen receptor (ER) . The estrogen signaling system plays an important role in regulating cell growth, differentiation and apoptosis. ER degrader 1 has the potential for the research of cancer diseases (extracted from patent WO2021139756A1, compound 11) [1].
CAS Number
2667015-33-8
UNSPSC
12352005
Target
Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/er-degrader-1.html
Solubility
10 mM in DMSO
Smiles
OCC(F)(F)CN1[C@@](C2=C(C=C(C=N2)N[C@@H]3CN(CC3)CCCF)F)([H])C4=C(C[C@H]1C)C=C5C(OCO5)=C4
Molecular Formula
C26H32F4N4O3
Molecular Weight
524.55
References & Citations
[1]Fanglong Yang, et al. Tricyclic tetrahydroisoquinoline derivatives, their preparation methods and their application in medicine. Patent WO2021139756A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ER degrader 1
CAS Number2667015-33-8
PubChem CID163322003
IUPAC Name2,2-difluoro-3-[(5S,7R)-5-[3-fluoro-5-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]-2-pyridinyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]propan-1-ol
Molecular FormulaC26H32F4N4O3
Molecular Weight524.6
XLogP3.7
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity755
SMILES
C[C@@H]1CC2=CC3=C(C=C2[C@H](N1CC(CO)(F)F)C4=C(C=C(C=N4)N[C@H]5CCN(C5)CCCF)F)OCO3
InChI
InChI=1S/C26H32F4N4O3/c1-16-7-17-8-22-23(37-15-36-22)10-20(17)25(34(16)13-26(29,30)14-35)24-21(28)9-19(11-31-24)32-18-3-6-33(12-18)5-2-4-27/h8-11,16,18,25,32,35H,2-7,12-15H2,1H3/t16-,18+,25+/m1/s1
InChIKey
QDLCSYBYYIFZJR-QDKQFYOWSA-N
Chemical Structure
2D Structure
2D structure of ER degrader 1
CAS: 2667015-33-8
CID: 163322003
Formula: C26H32F4N4O3
MW: 524.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.6
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass524.24105354
Monoisotopic Mass524.24105354
Topological Polar Surface Area70.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity755
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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