ANABASINE

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Molecule Category Free-form
UNII LMS11II2LO
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MTXSIJUGVMTTMU-JTQLQIEISA-N
Smiles C1CC[C@H](NC1)c2cccnc2
InChI
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2
Molecular Weight 162.23
AlogP 1.16
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 24.92
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 12.0

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
- 193000-193000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Apis mellifera
- 1980 - - -
Rattus norvegicus
- 285 - - -
Torpedo nobiliana
- 193000-193000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1526229
FDA SRS LMS11II2LO
PubChem 205586
SureChEMBL SCHEMBL3465120
CONTENTS