| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA283017
Max Phase: Preclinical
Molecular Formula: C23H28NNaO2
Molecular Weight: 351.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(C(=CCC(N)C(=O)[O-])c2ccc(C(C)C)cc2)cc1.[Na+]
Standard InChI: InChI=1S/C23H29NO2.Na/c1-15(2)17-5-9-19(10-6-17)21(13-14-22(24)23(25)26)20-11-7-18(8-12-20)16(3)4;/h5-13,15-16,22H,14,24H2,1-4H3,(H,25,26);/q;+1/p-1
Standard InChI Key: OUEDNIWBYZFWMY-UHFFFAOYSA-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: 351.49 | Molecular Weight (Monoisotopic): 351.2198 | AlogP: 5.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.20 | CX Basic pKa: 9.48 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: 0.27 |
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):