| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA28016
Max Phase: Preclinical
Molecular Formula: C15H12F2NNaO2S
Molecular Weight: 309.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(C/C=C(\c1ccsc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
Standard InChI: InChI=1S/C15H13F2NO2S.Na/c16-10-1-2-12(13(17)7-10)11(9-5-6-21-8-9)3-4-14(18)15(19)20;/h1-3,5-8,14H,4,18H2,(H,19,20);/q;+1/p-1/b11-3+;
Standard InChI Key: WEPXGJOEDSBVKK-KODGKZAJSA-M
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: 309.34 | Molecular Weight (Monoisotopic): 309.0635 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.33 | CX Basic pKa: 9.48 | CX LogP: 0.92 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.99 |
References
| 1. Isaac M, Slassi A, Silva KD, Arora J, MacLean N, Hung B, McCallum K.. (2001) 5,5-Diaryl-2-amino-4-pentenoates as novel, potent, and selective glycine transporter type-2 reuptake inhibitors., 11 (11): [PMID:11378357] [10.1016/s0960-894x(01)00253-0] |
Source
Source(1):