ENCENICLINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5FI5376A0X

Structure
InChI Key SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Smile 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

Action Mechanism of Action Reference
PARTIAL AGONIST Neuronal acetylcholine receptor protein alpha-7 subunit partial agonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 12.37
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 4.69-7.63
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 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alzheimer Disease 3 D000544 ClinicalTrials
Dementia 3 D003704 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials
Cognitive Dysfunction 2 D060825 ClinicalTrials
Central Nervous System Diseases 1 D002493 ClinicalTrials
Psychotic Disorders 1 D011618 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

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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