TRIMETHAPHAN

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Synonyms
Status
Molecule Category Free-form
UNII 6G8X656T45
EPA CompTox DTXSID8043787

Structure

InChI Key CHQOEHPMXSHGCL-UHFFFAOYSA-N
Smiles O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
InChI
InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N2OS+
Molecular Weight 365.52
AlogP 3.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

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
- - - - 5.7-59.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Torpedo nobiliana
- - - - 5.7-59.5

Cross References

Resources Reference
ChEBI 9728
ChEMBL CHEMBL1201329
DrugBank DB01116
DrugCentral 2752
FDA SRS 6G8X656T45
Human Metabolome Database HMDB0015248
KEGG C07174
PharmGKB PA451784
PubChem 23576
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