TIAGABINE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII DQH6T6D8OY
EPA CompTox DTXSID2044218
Parent Compound: TIAGABINE

Structure

InChI Key YUKARLAABCGMCN-PKLMIRHRSA-N
Smiles Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChI
InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26ClNO2S2
Molecular Weight 412.02
AlogP 5.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 40.54
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
GABA transporter 1 inhibitor INHIBITOR PubMed DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 49-80 - 67 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 49 - - -
Mus musculus
- 80 - - -

Target Conservation

Protein: GABA transporter 1
Description: Sodium- and chloride-dependent GABA transporter 1
Organism : Homo sapiens
P30531 ENSG00000157103

Cross References

Resources Reference
ChEBI 85388
ChEMBL CHEMBL1695
FDA SRS DQH6T6D8OY
Guide to Pharmacology 4818
KEGG C07503
PubChem 91274
SureChEMBL SCHEMBL41860
ZINC ZINC03831531
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