| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417717
Max Phase: Preclinical
Molecular Formula: C18H19FN2O3S
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCC[C@H]1C(=O)O)NC(c1ccc(F)cc1)c1cccs1
Standard InChI: InChI=1S/C18H19FN2O3S/c19-13-7-5-12(6-8-13)17(15-4-2-10-25-15)20-16(22)11-21-9-1-3-14(21)18(23)24/h2,4-8,10,14,17H,1,3,9,11H2,(H,20,22)(H,23,24)/t14-,17?/m0/s1
Standard InChI Key: ZQVYTMHRVSPQDV-MBIQTGHCSA-N
Associated Targets(non-human)
GABA transporter 1 233 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 362.43 | Molecular Weight (Monoisotopic): 362.1100 | AlogP: 2.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.64 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 6.22 | CX LogP: 0.80 | CX LogD: -0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.92 |
References
| 1. Jurik A, Zdrazil B, Holy M, Stockner T, Sitte HH, Ecker GF.. (2015) A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)., 58 (5): [PMID:25679268] [10.1021/jm5015428] |
Source
Source(1):