| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417713
Max Phase: Preclinical
Molecular Formula: C14H17F2NO2
Molecular Weight: 269.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCCC1Cc1c(F)cccc1F
Standard InChI: InChI=1S/C14H17F2NO2/c15-12-4-1-5-13(16)11(12)9-10-3-2-7-17(10)8-6-14(18)19/h1,4-5,10H,2-3,6-9H2,(H,18,19)
Standard InChI Key: OACIWGFRDCHSRF-UHFFFAOYSA-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: 269.29 | Molecular Weight (Monoisotopic): 269.1227 | AlogP: 2.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.54 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.29 | CX Basic pKa: 8.73 | CX LogP: -0.06 | CX LogD: -0.08 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -0.84 |
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):