| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1928746
Max Phase: Preclinical
Molecular Formula: C23H22N4
Molecular Weight: 354.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1C(C)c1ccncc1
Standard InChI: InChI=1S/C23H22N4/c1-3-22-25-26-23(27(22)17(2)18-13-15-24-16-14-18)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3
Standard InChI Key: WQDPBSMVTFWJOX-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: 354.46 | Molecular Weight (Monoisotopic): 354.1844 | AlogP: 5.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.35 | CX LogP: 4.54 | CX LogD: 4.53 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.27 |
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):