| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA29964
Max Phase: Preclinical
Molecular Formula: C21H24NNaO3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=C/CC(N)C(=O)[O-])c2ccc(C(C)C)cc2)cc1.[Na+]
Standard InChI: InChI=1S/C21H25NO3.Na/c1-14(2)15-4-6-16(7-5-15)19(12-13-20(22)21(23)24)17-8-10-18(25-3)11-9-17;/h4-12,14,20H,13,22H2,1-3H3,(H,23,24);/q;+1/p-1/b19-12+;
Standard InChI Key: XIZWYRYZBKOMDG-NNTHFVATSA-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: 339.44 | Molecular Weight (Monoisotopic): 339.1834 | AlogP: 4.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.98 | CX Basic pKa: 9.48 | CX LogP: 1.95 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 0.22 |
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):