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F44-A13

CAT: 0804-HY-163436Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-163436Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
F44-A13 is an orally active and highly selective farnesoid X receptor (FXR) antagonist with an IC50 value of 1.1 μM. F44-A13 can optimize cholesterol metabolism and reduce its activity by inducing CYP7A1 expression. F44-A13 reduces levels of cholesterol, triglycerides, and low-density lipoprotein cholesterol (LDL-C) in mouse models. F44-A13 can be used in the study of metabolic diseases associated with lipid disorders[1].
CAS Number
1338190-14-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Cytochrome P450; FXR; PPAR; RAR/RXR; ROR
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/f44-a13.html
Purity
96.73
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CCN(C1=CC(OS(=O)(C2=CC=C(C=C2)NC(C)=O)=O)=C(C=C1)CN(C(NC(C)(C)C)=O)CC3CC3)CC
Molecular Formula
C28H40N4O5S
Molecular Weight
544.71
Precautions
H302, H315, H319, H335
References & Citations
[1]Dou X, et al. Discovery of novel and selective farnesoid X receptor antagonists through structure-based virtual screening, preliminary structure-activity relationship study, and biological evaluation. Eur J Med Chem. 2024;269:116323.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PPARα; PPARβ/δ; RORγ; RXRα; RXRβ; RXRγ

Chemical Information

[2-[[Tert-butylcarbamoyl(cyclopropylmethyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CAS Number1338190-14-9
PubChem CID83279418
IUPAC Name[2-[[tert-butylcarbamoyl(cyclopropylmethyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
Molecular FormulaC28H40N4O5S
Molecular Weight544.7
XLogP3.9
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity884
SMILES
CCN(CC)C1=CC(=C(C=C1)CN(CC2CC2)C(=O)NC(C)(C)C)OS(=O)(=O)C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C28H40N4O5S/c1-7-31(8-2)24-14-11-22(19-32(18-21-9-10-21)27(34)30-28(4,5)6)26(17-24)37-38(35,36)25-15-12-23(13-16-25)29-20(3)33/h11-17,21H,7-10,18-19H2,1-6H3,(H,29,33)(H,30,34)
InChIKey
ARHQGFNNEONRES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2-[[Tert-butylcarbamoyl(cyclopropylmethyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CAS: 1338190-14-9
CID: 83279418
Formula: C28H40N4O5S
MW: 544.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.7
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass544.27194156
Monoisotopic Mass544.27194156
Topological Polar Surface Area116 Ų
Heavy Atom Count38
Formal Charge0
Complexity884
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

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