| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA285370
Max Phase: Preclinical
Molecular Formula: C18H20NNaO2S
Molecular Weight: 315.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccsc2)cc1.[Na+]
Standard InChI: InChI=1S/C18H21NO2S.Na/c1-12(2)13-3-5-14(6-4-13)16(15-9-10-22-11-15)7-8-17(19)18(20)21;/h3-7,9-12,17H,8,19H2,1-2H3,(H,20,21);/q;+1/p-1/b16-7+;
Standard InChI Key: AFFRZYFIDVVAGQ-OYXUYBEVSA-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: 315.44 | Molecular Weight (Monoisotopic): 315.1293 | AlogP: 4.11 | #Rotatable Bonds: 6 |
| 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: 2.63 | CX Basic pKa: 9.48 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.46 |
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):