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Estrogen receptor modulator 6

CAT: 0804-HY-138690Size: 1 EachDry Ice: NoHazardous: No
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Description
Estrogen receptor modulator 6 (compound 3a) is a selective estrogen receptor (ER) β agonist (Ki=0.44 nM) . Estrogen receptor modulator 6 displays 19-fold selectivity for ERβ over ERα (Ki=8.4 nM) [1].
CAS Number
787621-78-7
UNSPSC
12352005
Target
Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/estrogen-receptor-modulator-6.html
Solubility
10 mM in DMSO
Smiles
FC1(C[C@@]2([H])[C@](C1)([H])C3=CC(O)=CC=C3O[C@@]2([H])C4=CC=C(C=C4)O)F
Molecular Formula
C18H16F2O3
Molecular Weight
318.31
References & Citations
[1]Richardson TI, et al. Benzopyrans as selective estrogen receptor beta agonists (SERBAs) . Part 5: Combined A- and C-ring structure-activity relationship studies. Bioorg Med Chem Lett. 2007;17 (20) :5563-5566.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ERα; ERβ

Chemical Information

(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta(c)chromen-8-ol
CAS Number787621-78-7
PubChem CID11197931
IUPAC Name(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
Molecular FormulaC18H16F2O3
Molecular Weight318.3
XLogP4
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity436
SMILES
C1[C@H]2[C@@H](CC1(F)F)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)O
InChI
InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
InChIKey
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
Chemical Structure
2D Structure
2D structure of (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta(c)chromen-8-ol
CAS: 787621-78-7
CID: 11197931
Formula: C18H16F2O3
MW: 318.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.3
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass318.10675069
Monoisotopic Mass318.10675069
Topological Polar Surface Area49.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity436
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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