| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2419441
Max Phase: Preclinical
Molecular Formula: C21H17FN4
Molecular Weight: 344.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1ccccc1F
Standard InChI: InChI=1S/C21H17FN4/c1-2-20-24-25-21(26(20)19-11-7-6-10-17(19)22)16-12-13-18(23-14-16)15-8-4-3-5-9-15/h3-14H,2H2,1H3
Standard InChI Key: PNFIZBYDSLBYNC-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 344.39 | Molecular Weight (Monoisotopic): 344.1437 | AlogP: 4.70 | #Rotatable Bonds: 4 |
| 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: 3.32 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.85 |
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):