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LY117018

CAT: 0931-T15800-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T15800-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
63676-25-5
Target
PI3K, Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones, PI3K/Akt/mTOR signaling
Bioactivity
LY117018 shows antiproliferative effects on breast cancer cell lines. LY117018 is a Raloxifene analog and is a selective estrogen receptor modulator.
Smiles
C(=O)(C1=C(SC=2C1=CC=C(O)C2)C3=CC=C(O)C=C3)C4=CC=C(OCCN5CCCC5)C=C4
Molecular Formula
C27H25NO4S
Molecular Weight
459.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)methanone

LY 117018 is a member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen receptor antagonist. It is a member of phenols, a member of 1-benzothiophenes, a N-alkylpyrrolidine and an aromatic ketone.

CAS Number63676-25-5
PubChem CID104946
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Molecular FormulaC27H25NO4S
Molecular Weight459.6
XLogP5.7
Topological Polar Surface Area98.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity640
SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2
InChIKey
JLERVPBPJHKRBJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)methanone
CAS: 63676-25-5
CID: 104946
Formula: C27H25NO4S
MW: 459.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.6
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass459.15042945
Monoisotopic Mass459.15042945
Topological Polar Surface Area98.2 Ų
Heavy Atom Count33
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5769306LY117018
HY-116896A-01LY117018 (TFA)
HY-116896RLY117018 (Standard)
GTR19235021-01LY117018 TFA

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