| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4207628
Max Phase: Preclinical
Molecular Formula: C15H13ClN2O6
Molecular Weight: 352.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1cc(-c2cc(O)ccc2O)c(Cl)c([N+](=O)[O-])c1)C(=O)O
Standard InChI: InChI=1S/C15H13ClN2O6/c16-14-10(9-6-8(19)1-2-13(9)20)3-7(4-11(17)15(21)22)5-12(14)18(23)24/h1-3,5-6,11,19-20H,4,17H2,(H,21,22)/t11-/m0/s1
Standard InChI Key: XSAWTCPSWFHFII-NSHDSACASA-N
Associated Targets(non-human)
Glutamate receptor ionotropic, AMPA 2 249 Activities
Glutamate receptor ionotropic, AMPA 3 147 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: 352.73 | Molecular Weight (Monoisotopic): 352.0462 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 146.92 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.33 | CX Basic pKa: 9.47 | CX LogP: 0.40 | CX LogD: 0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: 0.47 |
References
| 1. Szymańska E, Nielsen B, Johansen TN, Cuñado Moral AM, Pickering DS, Szczepańska K, Mickowska A, Kieć-Kononowicz K.. (2017) Pharmacological characterization and binding modes of novel racemic and optically active phenylalanine-based antagonists of AMPA receptors., 138 [PMID:28738307] [10.1016/j.ejmech.2017.07.007] |
Source
Source(1):