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RORγ inverse agonist 1

CAT: 0804-HY-49076-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-49076-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
RORγ inverse agonist 1 is the inverse agonist of RORγ[1].
CAS Number
529500-72-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319
Target
ROR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/rorγ-inverse-agonist-1.html
Purity
99.46
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NCC1=CC=NC=C1)CN(S(=O)(C2=CC=C(C)C=C2)=O)C3=CC=CC(C(F)(F)F)=C3
Molecular Formula
C22H20F3N3O3S
Molecular Weight
463.47
Precautions
H302, H315, H319
References & Citations
[1]Song Y, et al. Identification of N-phenyl-2- (N-phenylphenylsulfonamido) acetamides as new RORγ inverse agonists: Virtual screening, structure-based optimization, and biological evaluation. Eur J Med Chem. 2016 Jun 30;116:13-26.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-((4-Methyl-N-(3-(trifluoromethyl)phenyl)phenyl)sulfonamido)-N-(pyridin-4-ylmethyl)acetamide
CAS Number529500-72-9
PubChem CID4303549
IUPAC Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-4-ylmethyl)acetamide
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.5
XLogP3.6
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity712
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=NC=C2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C22H20F3N3O3S/c1-16-5-7-20(8-6-16)32(30,31)28(19-4-2-3-18(13-19)22(23,24)25)15-21(29)27-14-17-9-11-26-12-10-17/h2-13H,14-15H2,1H3,(H,27,29)
InChIKey
BELQBTOQMMQYFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((4-Methyl-N-(3-(trifluoromethyl)phenyl)phenyl)sulfonamido)-N-(pyridin-4-ylmethyl)acetamide
CAS: 529500-72-9
CID: 4303549
Formula: C22H20F3N3O3S
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass463.11774717
Monoisotopic Mass463.11774717
Topological Polar Surface Area87.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity712
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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