BRADANICLINE

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Synonyms
Status
Molecule Category Free-form
UNII UM3821998K
EPA CompTox DTXSID40213778

Structure

InChI Key OXKRFEWMSWPKKV-GHTZIAJQSA-N
Smiles O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChI
InChI=1S/C22H23N3O2/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)/t18-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N3O2
Molecular Weight 361.45
AlogP 3.26
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 58.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor protein alpha-7 subunit agonist AGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - - 25-59
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
17-33 - - 0.42-2.754 -
Unclassified protein
- - 19.95 14.45 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
33 - - 1-2.754 25-25
Lymnaea stagnalis
- - 19.95 14.45 -
Mus musculus
- - - - 59-59
Rattus norvegicus
17 - - 0.42-1 -

Target Conservation

Protein: Neuronal acetylcholine receptor protein alpha-7 subunit
Description: Neuronal acetylcholine receptor subunit alpha-7
Organism : Homo sapiens
P36544 ENSG00000175344

Cross References

Resources Reference
ChEMBL CHEMBL1258006
DrugBank DB06090
FDA SRS UM3821998K
Guide to Pharmacology 3969
PubChem 25147644
SureChEMBL SCHEMBL372929
ZINC ZINC000064540331
CONTENTS