ID: ALA4211059
Chembl Id: CHEMBL4211059
PubChem CID: 145965952
Max Phase: Preclinical
Molecular Formula: C15H14ClNO3
Molecular Weight: 291.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](Cc1cc(Cl)cc(-c2cccc(O)c2)c1)C(=O)O
Standard InChI: InChI=1S/C15H14ClNO3/c16-12-5-9(6-14(17)15(19)20)4-11(7-12)10-2-1-3-13(18)8-10/h1-5,7-8,14,18H,6,17H2,(H,19,20)/t14-/m0/s1
Standard InChI Key: BVVVTCHBCLYRTJ-AWEZNQCLSA-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: 291.73 | Molecular Weight (Monoisotopic): 291.0662 | AlogP: 2.67 | #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: 1.97 | CX Basic pKa: 9.27 | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 0.21 |
| 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] |
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