| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417714
Max Phase: Preclinical
Molecular Formula: C20H22N2O4
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCN1CCCC1C(=O)O)Nc1ccccc1Oc1ccccc1
Standard InChI: InChI=1S/C20H22N2O4/c23-19(12-14-22-13-6-10-17(22)20(24)25)21-16-9-4-5-11-18(16)26-15-7-2-1-3-8-15/h1-5,7-9,11,17H,6,10,12-14H2,(H,21,23)(H,24,25)
Standard InChI Key: WIDWHIFERAGKEU-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: 354.41 | Molecular Weight (Monoisotopic): 354.1580 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.87 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.02 | CX Basic pKa: 9.90 | CX LogP: 0.20 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -1.15 |
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):