| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA283230
Max Phase: Preclinical
Molecular Formula: C21H22F2NNaO2
Molecular Weight: 359.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
Standard InChI: InChI=1S/C21H23F2NO2.Na/c1-21(2,3)14-6-4-13(5-7-14)16(10-11-19(24)20(25)26)17-9-8-15(22)12-18(17)23;/h4-10,12,19H,11,24H2,1-3H3,(H,25,26);/q;+1/p-1/b16-10+;
Standard InChI Key: YBMFTHPNPYFTEI-QFHYWFJHSA-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 |
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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: 359.42 | Molecular Weight (Monoisotopic): 359.1697 | AlogP: 4.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.93 | CX Basic pKa: 9.48 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | 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):