| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1192843
Max Phase: Preclinical
Molecular Formula: C24H31NO2
Molecular Weight: 365.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1CCCN(CCCCCC(c2ccccc2)c2ccccc2)C1
Standard InChI: InChI=1S/C24H31NO2/c26-24(27)22-15-10-18-25(19-22)17-9-3-8-16-23(20-11-4-1-5-12-20)21-13-6-2-7-14-21/h1-2,4-7,11-14,22-23H,3,8-10,15-19H2,(H,26,27)/t22-/m1/s1
Standard InChI Key: LGDYFOYHSZGDEU-JOCHJYFZSA-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: 365.52 | Molecular Weight (Monoisotopic): 365.2355 | AlogP: 5.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 40.54 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.86 | CX Basic pKa: 10.12 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -0.44 |
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):