| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417708
Max Phase: Preclinical
Molecular Formula: C15H19N3O3
Molecular Weight: 289.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CCC(=O)O)Cc1nc2c(C)cccc2c(=O)[nH]1
Standard InChI: InChI=1S/C15H19N3O3/c1-3-18(8-7-13(19)20)9-12-16-14-10(2)5-4-6-11(14)15(21)17-12/h4-6H,3,7-9H2,1-2H3,(H,19,20)(H,16,17,21)
Standard InChI Key: SXCOPPWPZCKEPI-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: 289.33 | Molecular Weight (Monoisotopic): 289.1426 | AlogP: 1.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.29 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.76 | CX Basic pKa: 7.34 | CX LogP: -1.29 | CX LogD: -1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.47 |
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):