ENCENICLINE

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Synonyms
Status
Molecule Category Free-form
UNII 5FI5376A0X

Structure

InChI Key SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Smiles O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
InChI
InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17ClN2OS
Molecular Weight 320.85
AlogP 3.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 32.34
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor protein alpha-7 subunit partial agonist PARTIAL AGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- 299 - - 51
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
250-390 - - 4.3-9.98 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
250-390 - - 4.3-9.98 51
Rattus norvegicus
- - - 9.98 -

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 CHEMBL2151572
DrugBank DB11726
FDA SRS 5FI5376A0X
Guide to Pharmacology 6926
PDB I33
PubChem 46196517
SureChEMBL SCHEMBL744767
ZINC ZINC000095579362
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