GTS-21

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8S399XDN2K

Structure
InChI Key RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Smile COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChI
InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O2
Molecular Weight 308.38
AlogP 3.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 43.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

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
1995-6000 - 158 130-1300 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 51-250 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor delta subunit
- - - 3900-3900 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor gamma subunit
- - - 3900-3900 -
Unclassified protein
- - 19 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alzheimer Disease 2 D000544 ClinicalTrials
Tobacco Use Disorder 2 D014029 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials
Psychotic Disorders 2 D011618 ClinicalTrials
Obesity 1 D009765 ClinicalTrials
Autistic Disorder 1 D001321 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 148372-04-7
ChEMBL CHEMBL134713
DrugBank DB05708
FDA SRS 8S399XDN2K
PDB ZY7
PubChem 5310985
SureChEMBL SCHEMBL316745
ZINC ZINC000000000860
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