Bradanicline tosylateProduct ingredient for Bradanicline
- Name
- Bradanicline tosylate
- Drug Entry
- Bradanicline
Bradanicline, a novel small molecule that modulates the activity of the neuronal nicotinic receptor (NNR) subtype known as alpha7(α7). Bradanicline belongs to a new class of drugs for the treatment of central nervous system diseases and disorders.
- Accession Number
- DBSALT001881
- Structure
Structure for Bradanicline tosylate (DBSALT001881)
- Synonyms
- TC 5619 tosylate / TC-5619 tosylate
- UNII
- 3821HT7KCR
- CAS Number
- 1111942-11-0
- Weight
- Average: 533.64
Monoisotopic: 533.198442284 - Chemical Formula
- C29H31N3O5S
- InChI Key
- YDJXUVIIXSFVOJ-OZYANKIXSA-N
- InChI
- InChI=1S/C22H23N3O2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26);2-5H,1H3,(H,8,9,10)/t18-,21+;/m0./s1
- IUPAC Name
- 4-methylbenzene-1-sulfonic acid; N-[(2S,3R)-2-[(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboximidic acid
- SMILES
- CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@@]1(CC2=CN=CC=C2)N2CCC(CC2)[C@@]1([H])N=C(O)C1=CC2=CC=CC=C2O1
- External Links
- ChemSpider
- 32702063
- Predicted Properties
Property Value Source Water Solubility 0.0415 mg/mL ALOGPS logP 2.76 ALOGPS logP 1.11 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 5.42 Chemaxon pKa (Strongest Basic) 8.22 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 61.86 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.12 m3·mol-1 Chemaxon Polarizability 40.03 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon