GTS-21

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Synonyms
Status
Molecule Category Free-form
UNII 8S399XDN2K

Structure

InChI Key RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Smiles 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
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
- - 158 51-250 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 51-250 -
Unclassified protein
- - 19 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aplysia californica
- - 330 - -
Bulinus truncatus
- - 59 - -
Homo sapiens
- - - 51 -
Lymnaea stagnalis
- - 19 - -
Rattus norvegicus
- - - 51-250 -

Cross References

Resources Reference
ChEMBL CHEMBL134713
DrugBank DB05708
FDA SRS 8S399XDN2K
PDB ZY7
PubChem 5310985
SureChEMBL SCHEMBL316745
ZINC ZINC000000000860
CONTENTS