Bradanicline hydrochlorideProduct ingredient for Bradanicline

Name
Bradanicline hydrochloride
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
DBSALT001880
Structure
Thumb
Synonyms
Bradanicline HCl
External IDs
TC-5619-023
UNII
D266D7TY9B
CAS Number
1111941-90-2
Weight
Average: 397.9
Monoisotopic: 397.1557047
Chemical Formula
C22H24ClN3O2
InChI Key
ISPRRZDPZDVHLE-OZYANKIXSA-N
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
IUPAC Name
N-[(2S,3R)-2-[(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide hydrochloride
SMILES
Cl.[H][C@@]1(CC2=CC=CN=C2)N2CCC(CC2)[C@@]1([H])NC(=O)C1=CC2=C(O1)C=CC=C2
External Links
ChemSpider
32058870
ChEMBL
CHEMBL3137311
Wikipedia
Bradanicline
Predicted Properties
PropertyValueSource
Water Solubility0.0559 mg/mLALOGPS
logP2.74ALOGPS
logP2.36ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.57ChemAxon
pKa (Strongest Basic)7.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.37 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity103.6 m3·mol-1ChemAxon
Polarizability40.05 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon