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Acolbifene hydrochloride

CAT: 0926-CKA55501-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-CKA55501-01Size:25 mg
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CAS Number
252555-01-4
MDL Number
MFCD09837712
Smiles
CCOC1=C (C (=CC (=C1) C (=O) OCC) Br) OCC2=C (C=C (C=C2) Cl) Cl
Molecular Formula
C29H32ClNO4
Molecular Weight
494 g/mol
Controlled
No

Chemical Information

Acolbifene Hydrochloride

Acolbifene Hydrochloride is the hydrochloride salt form of acolbifene, a fourth-generation estrogen receptor modulator (SERM) with potential lipid lowering and antineoplastic activity. Acolbifene specifically binds to estrogen receptors in responsive tissue, including liver, bone, breast, and endometrium. The resulting ligand-receptor complex is translocated to the nucleus where, depending on the tissue type, it promotes or suppresses the transcription of estrogen-regulated genes, thereby exerting its agonistic or antagonistic effects. Acolbifene acts as an estrogen antagonist in uterine and breast tissue, thereby blocking the effects of estrogen in these tissues. This may inhibit tumor cell proliferation in ER-positive tumor cells. This agent functions as an estrogen agonist in lipid metabolism, thereby decreasing total and LDL cholesterol levels. In bone, it decreases bone resorption and bone turnover and increases bone mineral density.

CAS Number252555-01-4
PubChem CID155436
IUPAC Name(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol;hydrochloride
Molecular FormulaC29H32ClNO4
Molecular Weight494.0
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity674
SMILES
CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O.Cl
InChI
InChI=1S/C29H31NO4.ClH/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30;/h5-14,19,29,31-32H,2-4,15-18H2,1H3;1H/t29-;/m0./s1
InChIKey
BYQDPIXWTVEVEA-JMAPEOGHSA-N
Chemical Structure
2D Structure
2D structure of Acolbifene Hydrochloride
CAS: 252555-01-4
CID: 155436
Formula: C29H32ClNO4
MW: 494.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass493.2019862
Monoisotopic Mass493.2019862
Topological Polar Surface Area62.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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