CYTISINICLINE

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Synonyms
Status
Molecule Category Free-form
UNII 53S5U404NU
EPA CompTox DTXSID00883395

Structure

InChI Key ANJTVLIZGCUXLD-DTWKUNHWSA-N
Smiles O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChI
InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N2O
Molecular Weight 190.25
AlogP 0.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 34.03
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor; alpha4/beta2 partial agonist PARTIAL AGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -3.85-2.17
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
0.42-25 50-69.18 - 0.122-840 30-30
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
0.42-25 50-69.18 - 0.122-840 30-30
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor delta subunit
11 - - 250-250 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor gamma subunit
11 - - 250-250 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 99.71-106.19
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Apis mellifera
- 267 - 650 12.6
Bos taurus
- - - 18 -
Cricetulus griseus
- - - - 99.71-106.19
Electrophorus electricus
- - - - 2.17
Equus caballus
- - - -
Homo sapiens
0.42-11 50 - 0.23-840 30-30
Rattus norvegicus
8.8-60 69.18 0.145 0.122-331 -
Sus scrofa
- - - 19 -
pisces
- - - 250 -

Target Conservation

Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit beta-2
Organism : Homo sapiens
P17787 ENSG00000160716
Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit alpha-4
Organism : Homo sapiens
P43681 ENSG00000101204

Cross References

Resources Reference
ChEBI 4055
ChEMBL CHEMBL497939
DrugBank DB09028
DrugCentral 5217
FDA SRS 53S5U404NU
Guide to Pharmacology 5347
PDB C5E
PubChem 10235
SureChEMBL SCHEMBL161398
ZINC ZINC000001599730
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