ID: ALA1835338
Chembl Id: CHEMBL1835338
PubChem CID: 56593848
Max Phase: Preclinical
Molecular Formula: C12H13ClN2O6
Molecular Weight: 316.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/t9-/m1/s1
Standard InChI Key: DRCLPFURMHGQPC-SECBINFHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 316.70 | Molecular Weight (Monoisotopic): 316.0462 | AlogP: 1.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 143.76 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.28 | CX Basic pKa: 9.34 | CX LogP: -0.63 | CX LogD: -3.91 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -0.06 |
| 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] |
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