| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417710
Max Phase: Preclinical
Molecular Formula: C16H20F3NO2
Molecular Weight: 315.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1CCC(CCc2ccccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C16H20F3NO2/c17-16(18,19)14-4-2-1-3-13(14)6-5-12-7-9-20(10-8-12)11-15(21)22/h1-4,12H,5-11H2,(H,21,22)
Standard InChI Key: IUNGGZFMSOGTLB-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: 315.33 | Molecular Weight (Monoisotopic): 315.1446 | AlogP: 3.43 | #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: 1.64 | CX Basic pKa: 9.93 | CX LogP: 0.98 | CX LogD: 0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -1.04 |
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):