ID: ALA3759469
Chembl Id: CHEMBL3759469
PubChem CID: 127024857
Max Phase: Preclinical
Molecular Formula: C15H13Cl2NO4
Molecular Weight: 342.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)c(O)c2)c1)C(=O)O
Standard InChI: InChI=1S/C15H13Cl2NO4/c16-10-4-7(5-11(18)15(21)22)3-9(14(10)17)8-1-2-12(19)13(20)6-8/h1-4,6,11,19-20H,5,18H2,(H,21,22)
Standard InChI Key: YJBTUZASSXCAEK-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.18 | Molecular Weight (Monoisotopic): 341.0222 | AlogP: 3.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.78 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.67 | CX Basic pKa: 8.92 | CX LogP: 1.06 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: 0.64 |
| 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] |
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