ID: ALA1835332
Chembl Id: CHEMBL1835332
PubChem CID: 18956368
Max Phase: Preclinical
Molecular Formula: C12H14ClNO4
Molecular Weight: 271.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(Cc1cc(Cl)ccc1CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H14ClNO4/c13-9-3-1-7(2-4-11(15)16)8(5-9)6-10(14)12(17)18/h1,3,5,10H,2,4,6,14H2,(H,15,16)(H,17,18)
Standard InChI Key: WQODZVFQXVNTSC-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: 271.70 | Molecular Weight (Monoisotopic): 271.0611 | AlogP: 1.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.86 | CX Basic pKa: 9.41 | CX LogP: -0.55 | CX LogD: -3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: 0.30 |
| 1. Szymańska E, Frydenvang K, Contreras-Sanz A, Pickering DS, Frola E, Serafimoska Z, Nielsen B, Kastrup JS, Johansen TN.. (2011) A new phenylalanine derivative acts as an antagonist at the AMPA receptor GluA2 and introduces partial domain closure: synthesis, resolution, pharmacology, and crystal structure., 54 (20): [PMID:21923187] [10.1021/jm200862h] |
| 2. Sköld N, Nielsen B, Olsen J, Han L, Olsen L, Madsen U, Kristensen JL, Pickering DS, Johansen TN.. (2014) Design, synthesis and in vitro pharmacology of GluK1 and GluK3 antagonists. Studies towards the design of subtype-selective antagonists through 2-carboxyethyl-phenylalanines with substituents interacting with non-conserved residues in the GluK binding sites., 22 (19): [PMID:25172149] [10.1016/j.bmc.2014.07.045] |
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