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LY2955303

CAT: 0804-HY-107765-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107765-01Size:5 mg
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Description
LY2955303 is a potent and selective retinoic acid receptor gamma (RARγ) antagonist with a Ki of 1.09 nM.
CAS Number
1433497-19-8
UNSPSC
12352005
Hazard Statement
H319, H332, H373
Target
Autophagy; RAR/RXR
Type
Reference compound
Related Pathways
Autophagy; Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/LY2955303.html
Concentration
10mM
Purity
99.80
Solubility
DMSO : 30 mg/mL (ultrasonic; warming)
Smiles
CC(C)(C1=CC(C(C)(C)C)=CC(C2=CC(C3=CC=C(C(O)=O)C=C3)=NN2C4=CC=C(C(N5CCN(C)CC5)=O)C=C4)=C1)C
Molecular Formula
C36H42N4O3
Molecular Weight
578.74
Precautions
H319, H332, H373
References & Citations
[1]Hughes NE, et al. Identification of potent and selective retinoic acid receptor gamma (RARγ) antagonists for the treatment of osteoarthritis pain using structure based drug design. Bioorg Med Chem Lett. 2016 Jul 15;26 (14) :3274-3277.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

LY-2955303

structure in first source

CAS Number1433497-19-8
PubChem CID71552369
IUPAC Name4-[5-(3,5-ditert-butylphenyl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-3-yl]benzoic acid
Molecular FormulaC36H42N4O3
Molecular Weight578.7
XLogP5.1
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity927
SMILES
CC(C)(C)C1=CC(=CC(=C1)C2=CC(=NN2C3=CC=C(C=C3)C(=O)N4CCN(CC4)C)C5=CC=C(C=C5)C(=O)O)C(C)(C)C
InChI
InChI=1S/C36H42N4O3/c1-35(2,3)28-20-27(21-29(22-28)36(4,5)6)32-23-31(24-8-10-26(11-9-24)34(42)43)37-40(32)30-14-12-25(13-15-30)33(41)39-18-16-38(7)17-19-39/h8-15,20-23H,16-19H2,1-7H3,(H,42,43)
InChIKey
YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LY-2955303
CAS: 1433497-19-8
CID: 71552369
Formula: C36H42N4O3
MW: 578.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.7
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass578.32569121
Monoisotopic Mass578.32569121
Topological Polar Surface Area78.7 Ų
Heavy Atom Count43
Formal Charge0
Complexity927
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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