TEBANICLINE

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Synonyms
Status
Molecule Category Free-form
UNII 9KX8NKV538
EPA CompTox DTXSID90173555

Structure

InChI Key MKTAGSRKQIGEBH-SSDOTTSWSA-N
Smiles Clc1ccc(OC[C@H]2CCN2)cn1
InChI
InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11ClN2O
Molecular Weight 198.65
AlogP 1.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 34.15
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
20-200 - - 0.034-0.055 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
20-190 - - 0.034-0.055 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
20-270 - - - -
Rattus norvegicus
- - - 0.04-0.05 -

Cross References

Resources Reference
ChEMBL CHEMBL430497
FDA SRS 9KX8NKV538
Guide to Pharmacology 3989
PubChem 3075702
SureChEMBL SCHEMBL120178
ZINC ZINC000003959783
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