| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417718
Max Phase: Preclinical
Molecular Formula: C14H19BrN2O4S
Molecular Weight: 391.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(S(=O)(=O)N2CCN(CCC(=O)O)CC2)ccc1Br
Standard InChI: InChI=1S/C14H19BrN2O4S/c1-11-10-12(2-3-13(11)15)22(20,21)17-8-6-16(7-9-17)5-4-14(18)19/h2-3,10H,4-9H2,1H3,(H,18,19)
Standard InChI Key: COJAQVFUSUXZGA-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: 391.29 | Molecular Weight (Monoisotopic): 390.0249 | AlogP: 1.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.92 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.67 | CX Basic pKa: 6.56 | CX LogP: -0.77 | CX LogD: -1.38 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.85 |
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):