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OX2R agonist 1

CAT: 0804-HY-159731Size: 1 EachDry Ice: NoHazardous: No
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Description
OX2R agonist 1 is an OX2R antagonist with an EC50 of less than 100 nM. OX2R agonist 1 can be used in research related to excessive daytime sleepiness or narcolepsy[1].
CAS Number
2648347-78-6
UNSPSC
12352005
Target
Orexin Receptor (OX Receptor)
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ox2r-agonist-1.html
Smiles
CS(=O)(N[C@H]1CCCN2[C@H]1CO[C@H]3CC[C@H](CC3)C4=CC(F)=CC(F)=C4OCC2=O)=O
Molecular Formula
C21H28F2N2O5S
Molecular Weight
458.52
References & Citations
[1]Pennington et al, Preparation of substituted macrocyclic derivatives for use in the treatment of narcolepsy or cataplexy, US, US20210155636, 2021-05-27
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-(4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl)methanesulfonamide
CAS Number2648347-78-6
PubChem CID156417750
IUPAC NameN-(4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl)methanesulfonamide
Molecular FormulaC21H28F2N2O5S
Molecular Weight458.5
XLogP2.3
Topological Polar Surface Area93.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity741
SMILES
CS(=O)(=O)NC1CCCN2C1COC3CCC(CC3)C4=C(C(=CC(=C4)F)F)OCC2=O
InChI
InChI=1S/C21H28F2N2O5S/c1-31(27,28)24-18-3-2-8-25-19(18)11-29-15-6-4-13(5-7-15)16-9-14(22)10-17(23)21(16)30-12-20(25)26/h9-10,13,15,18-19,24H,2-8,11-12H2,1H3
InChIKey
XYDUVAITILHFIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl)methanesulfonamide
CAS: 2648347-78-6
CID: 156417750
Formula: C21H28F2N2O5S
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass458.16869950
Monoisotopic Mass458.16869950
Topological Polar Surface Area93.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity741
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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