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Estrogen receptor antagonist 2

CAT: 0931-T63277-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63277-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2735803-90-2
Target
Others, Estrogen Receptor/ERR
Related Pathways
Others, Endocrinology/Hormones
Bioactivity
Estrogen receptor antagonist 2 is a selective down-regulator of the estrogen receptor, with research potential for breast cancer disease. Estrogen (E2) and estrogen alpha receptor (ERα) are important drivers of breast cancer development.
Smiles
C(C(F)(F)F)N1[C@@H](C2=C(C=3C(N2)=CC=CC3)C[C@H]1C)C4=CC=C(N[C@@H]5CN(CCCF)CC5)C=N4
Molecular Formula
C26H31F4N5
Molecular Weight
489.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Estrogen receptor antagonist 2
CAS Number2735803-90-2
PubChem CID163322147
IUPAC NameN-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
Molecular FormulaC26H31F4N5
Molecular Weight489.6
XLogP5.1
Topological Polar Surface Area47.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity693
SMILES
C[C@@H]1CC2=C([C@H](N1CC(F)(F)F)C3=NC=C(C=C3)N[C@H]4CCN(C4)CCCF)NC5=CC=CC=C25
InChI
InChI=1S/C26H31F4N5/c1-17-13-21-20-5-2-3-6-22(20)33-24(21)25(35(17)16-26(28,29)30)23-8-7-18(14-31-23)32-19-9-12-34(15-19)11-4-10-27/h2-3,5-8,14,17,19,25,32-33H,4,9-13,15-16H2,1H3/t17-,19+,25-/m1/s1
InChIKey
GRCKMGXTYAMEJC-VDABOFBKSA-N
Chemical Structure
2D Structure
2D structure of Estrogen receptor antagonist 2
CAS: 2735803-90-2
CID: 163322147
Formula: C26H31F4N5
MW: 489.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.6
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass489.25155866
Monoisotopic Mass489.25155866
Topological Polar Surface Area47.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity693
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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