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AGN 193109 (Standard)

CAT: 0804-HY-U00449R-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-U00449R-01Size:5 mg
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Description
AGN 193109 is a retinoid analog, and acts as a specific and highly effective antagonist of retinoic acid receptors (RARs), with Kds of 2 nM, 2 nM, and 3 nM for RARα, RARβ, and RARγ, respectively. AGN 193109 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups. AGN 193109 is the antidote for retinoic acidosis, that ameliorates the skin and mucosal toxicity.
CAS Number
171746-21-7
UNSPSC
12352005
Target
RAR/RXR
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Field of Research
Cancer
Smiles
O=C(O)C1=CC=C(C#CC2=CC=C3C(C)(C)CC=C(C4=CC=C(C)C=C4)C3=C2)C=C1
Molecular Formula
C28H24O2
Molecular Weight
392.49
References & Citations
[1]Johnson AT, et al. Synthesis and characterization of a highly potent and effective antagonist of retinoic acid receptors. J Med Chem. 1995 Nov 24;38 (24) :4764-7.|[2]Agarwal C, et al. AGN193109 is a highly effective antagonist of retinoid action in human ectocervical epithelial cells. J Biol Chem. 1996 May 24;271 (21) :12209-12.|[3]Standeven AM, et al. Specific antagonist of retinoid toxicity in mice. Toxicol Appl Pharmacol. 1996 May;138 (1) :169-75.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid
CAS Number171746-21-7
PubChem CID177238
IUPAC Name4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid
Molecular FormulaC28H24O2
Molecular Weight392.5
XLogP7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity716
SMILES
CC1=CC=C(C=C1)C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
InChI
InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
InChIKey
NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid
CAS: 171746-21-7
CID: 177238
Formula: C28H24O2
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass392.177630004
Monoisotopic Mass392.177630004
Topological Polar Surface Area37.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity716
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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