| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1928742
Max Phase: Preclinical
Molecular Formula: C25H20N4O
Molecular Weight: 392.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c[n+]([O-])ccc12
Standard InChI: InChI=1S/C25H20N4O/c1-2-24-26-27-25(20-13-11-19(12-14-20)18-7-4-3-5-8-18)29(24)23-10-6-9-21-17-28(30)16-15-22(21)23/h3-17H,2H2,1H3
Standard InChI Key: PWKHEAJPOLKWNH-UHFFFAOYSA-N
Associated Targets(non-human)
Glycine transporter 1 255 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: 392.46 | Molecular Weight (Monoisotopic): 392.1637 | AlogP: 4.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.22 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.14 |
References
| 1. Sugane T, Tobe T, Hamaguchi W, Shimada I, Maeno K, Miyata J, Suzuki T, Kimizuka T, Morita T, Sakamoto S, Tsukamoto S.. (2012) Synthesis and biological evaluation of (4H-1,2,4-triazol-4-yl)isoquinoline derivatives as selective glycine transporter 1 inhibitors., 20 (1): [PMID:22177408] [10.1016/j.bmc.2011.11.038] |
Source
Source(1):