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TAAR1 agonist 3

CAT: 0804-HY-W909149Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W909149Size:1 Each
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Description
TAAR1 agonist 3 is a trace amine-associated receptor 1 (TAAR1) agonist (pEC50=7.6) . TAAR1 agonist 3 is also a full agonist of the α2A receptor (pEC50=6) . TAAR1 agonist 3 can be used in the study of neuropsychiatric diseases[1].
CAS Number
1804129-70-1
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Adrenergic Receptor; Trace Amine-associated Receptor (TAAR)
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/taar1-agonist-3.html
Smiles
CC(CCNC1)=C1C2=CC=CO2
Molecular Formula
C10H13NO
Molecular Weight
163.22
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Díaz-Holguín, et al. "AlphaFold accelerated discovery of psychotropic agonists targeting the trace amine–associated receptor 1." Science Advances 10.32 (2024) : eadn1524.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
α adrenergic receptor

Chemical Information

5-(Furan-2-yl)-4-methyl-1,2,3,6-tetrahydropyridine
CAS Number1804129-70-1
PubChem CID99802393
IUPAC Name5-(furan-2-yl)-4-methyl-1,2,3,6-tetrahydropyridine
Molecular FormulaC10H13NO
Molecular Weight163.22
XLogP0.7
Topological Polar Surface Area25.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity198
SMILES
CC1=C(CNCC1)C2=CC=CO2
InChI
InChI=1S/C10H13NO/c1-8-4-5-11-7-9(8)10-3-2-6-12-10/h2-3,6,11H,4-5,7H2,1H3
InChIKey
IFOJHFGHSRFDPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(Furan-2-yl)-4-methyl-1,2,3,6-tetrahydropyridine
CAS: 1804129-70-1
CID: 99802393
Formula: C10H13NO
MW: 163.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.22
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass163.099714038
Monoisotopic Mass163.099714038
Topological Polar Surface Area25.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity198
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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