ID: ALA3759154
Chembl Id: CHEMBL3759154
PubChem CID: 127025254
Max Phase: Preclinical
Molecular Formula: C15H15NO3
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
Standard InChI: InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)
Standard InChI Key: KLQKIRKWYATAMF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 257.29 | Molecular Weight (Monoisotopic): 257.1052 | AlogP: 2.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.20 | CX Basic pKa: 9.29 | CX LogP: 0.16 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.61 |
| 1. Szymanska E, Frydenvang K, Pickering DS, Krintel C, Nielsen B, Kooshki A, Zachariassen LG, Olsen L, Kastrup JS, Johansen TN.. (2016) Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors., 59 (1): [PMID:26653877] [10.1021/acs.jmedchem.5b01666] |
| 2. 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] |
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