| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417715
Max Phase: Preclinical
Molecular Formula: C13H15BrFN5
Molecular Weight: 340.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cc(Br)cc(CN2CCCC(c3nnn[nH]3)C2)c1
Standard InChI: InChI=1S/C13H15BrFN5/c14-11-4-9(5-12(15)6-11)7-20-3-1-2-10(8-20)13-16-18-19-17-13/h4-6,10H,1-3,7-8H2,(H,16,17,18,19)
Standard InChI Key: FAXXMRHZLZHNCW-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: 340.20 | Molecular Weight (Monoisotopic): 339.0495 | AlogP: 2.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.70 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.57 | CX Basic pKa: 7.32 | CX LogP: 0.76 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -2.25 |
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):