| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417720
Max Phase: Preclinical
Molecular Formula: C14H24N2O4
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(C)=O
Standard InChI: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)
Standard InChI Key: NENPYTRHICXVCS-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 1 233 Activities
Molecule Features
| Natural Product: Yes | 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: 284.36 | Molecular Weight (Monoisotopic): 284.1736 | AlogP: 0.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.65 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.19 | CX Basic pKa: 9.33 | CX LogP: -1.84 | CX LogD: -1.84 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: 1.43 |
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):