| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417716
Max Phase: Preclinical
Molecular Formula: C17H22ClN3O2
Molecular Weight: 335.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(C)C(=O)O
Standard InChI: InChI=1S/C17H22ClN3O2/c1-11-15(10-20(4)13(3)17(22)23)12(2)21(19-11)9-14-7-5-6-8-16(14)18/h5-8,13H,9-10H2,1-4H3,(H,22,23)
Standard InChI Key: ARKYSAFQGUPFPA-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: 335.84 | Molecular Weight (Monoisotopic): 335.1401 | AlogP: 3.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.36 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.97 | CX Basic pKa: 8.65 | CX LogP: 0.32 | CX LogD: 0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -2.00 |
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):