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Bradanicline (hydrochloride)

CAT: 0804-HY-18060ASize: 1 EachDry Ice: NoHazardous: No
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Description
Bradanicline hydrochloride (TC-5619 hydrochloride) is the hydrochloride salt form of Bradanicline. Bradanicline hydrochloride is a selective agonist for α7 nicotinic acetylcholine receptor (nAChR), with EC50 of 17 nM for human α7 nAChR and Ki of 1.4 nM. Bradanicline hydrochloride is used for the research of cognitive disorders and schizophrenia[1][2].
CAS Number
1111941-90-2
Product Name Alternative
TC-5619 (hydrochloride)
UNSPSC
12352005
Target
NAChR
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/bradanicline-hydrochloride.html
Smiles
O=C(N[C@H]1[C@@H](N2CCC1CC2)CC3=CC=CN=C3)C4=CC5=CC=CC=C5O4.Cl
Molecular Formula
C22H24ClN3O2
Molecular Weight
397.90
References & Citations
[1]Mazurov AA, et al. Discovery of (2S,3R) -N-[2- (pyridin-3-ylmethyl) -1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide (TC-5619), a selective α7 nicotinic acetylcholine receptor agonist, for the treatment of cognitive disorders. J Med Chem. 2012;55 (22) :9793-9809. |[2]Hauser TA, et al. TC-5619: an alpha7 neuronal nicotinic receptor-selective agonist that demonstrates efficacy in animal models of the positive and negative symptoms and cognitive dysfunction of schizophrenia. Biochem Pharmacol. 2009;78 (7) :803-812.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Bradanicline Hydrochloride
CAS Number1111941-90-2
PubChem CID66669778
IUPAC NameN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide;hydrochloride
Molecular FormulaC22H24ClN3O2
Molecular Weight397.9
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity534
SMILES
C1CN2CCC1[C@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4.Cl
InChI
InChI=1S/C22H23N3O2.ClH/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15;/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26);1H/t18-,21+;/m0./s1
InChIKey
ISPRRZDPZDVHLE-OZYANKIXSA-N
Chemical Structure
2D Structure
2D structure of Bradanicline Hydrochloride
CAS: 1111941-90-2
CID: 66669778
Formula: C22H24ClN3O2
MW: 397.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass397.1557047
Monoisotopic Mass397.1557047
Topological Polar Surface Area58.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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