BRADANICLINE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: UM3821998K

Structure
InChI Key OXKRFEWMSWPKKV-GHTZIAJQSA-N
Smile 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

Action Mechanism of Action Reference
AGONIST Neuronal acetylcholine receptor protein alpha-7 subunit agonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - - 25-25
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
17 - - 1-3 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 1700 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 54000 - - -
Unclassified protein
- - 20 15 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Schizophrenia 2 D012559 ClinicalTrials
Attention Deficit Disorder with Hyperactivity 2 D001289 ClinicalTrials
Cough 2 D003371 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 639489-84-2
ChEMBL CHEMBL1258006
DrugBank DB06090
EPA CompTox DTXSID40213778
FDA SRS UM3821998K
Guide to Pharmacology 3969
PubChem 25147644
SureChEMBL SCHEMBL372929
ZINC ZINC000064540331
CONTENTS