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
Thumb
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
PropertyValueSource
Water Solubility0.0415 mg/mLALOGPS
logP2.76ALOGPS
logP1.11ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.42ChemAxon
pKa (Strongest Basic)8.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.86 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.12 m3·mol-1ChemAxon
Polarizability40.03 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon