| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2419444
Max Phase: Preclinical
Molecular Formula: C20H15FN4
Molecular Weight: 330.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(-c2ccc(-c3ccccn3)cc2)n1-c1ccccc1F
Standard InChI: InChI=1S/C20H15FN4/c1-14-23-24-20(25(14)19-8-3-2-6-17(19)21)16-11-9-15(10-12-16)18-7-4-5-13-22-18/h2-13H,1H3
Standard InChI Key: WRYCGINDUVPELG-UHFFFAOYSA-N
Associated Targets(non-human)
Glycine transporter 2 95 Activities
Glycine transporter 1 255 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 330.37 | Molecular Weight (Monoisotopic): 330.1281 | AlogP: 4.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.84 |
References
| 1. Sugane T, Tobe T, Hamaguchi W, Shimada I, Maeno K, Miyata J, Suzuki T, Kimizuka T, Sakamoto S, Tsukamoto S.. (2013) Atropisomeric 4-phenyl-4H-1,2,4-triazoles as selective glycine transporter 1 inhibitors., 56 (14): [PMID:23837744] [10.1021/jm400383w] |
Source
Source(1):