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LXR beta agonist 17

CAT: 0013-GTR19154137Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154137Size:5 mg
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Description
LXRβ agonist 17 is a novel, potent, orally active liver X receptor β (LXRβ) agonist with Ki/EC50 of 3/21 nM, displays 27-fold selectivity over LXRα; also exhibits excellent selectivity against other nuclear hormone receptors (>3,000-fold) ; induces the expression of LXR target genes in vitro and in vivo.
CAS Number
1878259-00-7
Field of Research
Pharmacology & Drug Discovery
Purity
>98%
Smiles
S (C) (C1=C (CO) C=CC (=C1) N1CCN (C2N=CC (CO) =C (C (F) (F) F) N=2) [C@H] (C (C) C) C1) (=O) =O
Molecular Formula
C21H27F3N4O4S
Molecular Weight
488.52369427681
Notes
For research use only.

Chemical Information

{2-[(2r)-4-[4-(Hydroxymethyl)-3-(Methylsulfonyl)phenyl]-2-(Propan-2-Yl)piperazin-1-Yl]-4-(Trifluoromethyl)pyrimidin-5-Yl}methanol
CAS Number1878259-00-7
PubChem CID91827457
IUPAC Name[4-[(3R)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.5
XLogP2
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity749
SMILES
CC(C)[C@@H]1CN(CCN1C2=NC=C(C(=N2)C(F)(F)F)CO)C3=CC(=C(C=C3)CO)S(=O)(=O)C
InChI
InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
InChIKey
FPVIRRAMNBCEDK-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of {2-[(2r)-4-[4-(Hydroxymethyl)-3-(Methylsulfonyl)phenyl]-2-(Propan-2-Yl)piperazin-1-Yl]-4-(Trifluoromethyl)pyrimidin-5-Yl}methanol
CAS: 1878259-00-7
CID: 91827457
Formula: C21H27F3N4O4S
MW: 488.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass488.17051102
Monoisotopic Mass488.17051102
Topological Polar Surface Area115 Ų
Heavy Atom Count33
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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