TIAGABINE

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Synonyms
Status
Molecule Category Free-form
ATC N03AG06
UNII Z80I64HMNP
EPA CompTox DTXSID5023663

Structure

InChI Key PBJUNZJWGZTSKL-MRXNPFEDSA-N
Smiles Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChI
InChI=1S/C20H25NO2S2/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)/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25NO2S2
Molecular Weight 375.56
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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 37.15-800 40.5-146.8 16.98-54.95 50-78
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 159 - - -
Homo sapiens
- 154.88-380.19 40.5-146.8 16.98-47.86 78
Mus musculus
- 37.15-800 - 27.54-54.95 50-73
Rattus norvegicus
- 70-640 - - -

Cross References

Resources Reference
ChEBI 9586
ChEMBL CHEMBL1027
DrugBank DB00906
DrugCentral 2648
FDA SRS Z80I64HMNP
Human Metabolome Database HMDB0015042
Guide to Pharmacology 4818
KEGG C07503
PharmGKB PA451682
PubChem 60648
SureChEMBL SCHEMBL34653
ZINC ZINC000003831531
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