| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2419423
Max Phase: Preclinical
Molecular Formula: C23H21N3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C
Standard InChI: InChI=1S/C23H21N3/c1-3-22-24-25-23(26(22)21-12-8-7-9-17(21)2)20-15-13-19(14-16-20)18-10-5-4-6-11-18/h4-16H,3H2,1-2H3
Standard InChI Key: CNJJGPFTJIJTFI-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 |
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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: 339.44 | Molecular Weight (Monoisotopic): 339.1735 | AlogP: 5.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.21 | CX LogP: 5.78 | CX LogD: 5.78 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.38 |
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):