ID: ALA5268445
Chembl Id: CHEMBL5268445
Max Phase: Preclinical
Molecular Formula: C12H12N2O5
Molecular Weight: 264.24
Associated Items:
Canonical SMILES: COC(=O)Nc1ccc2c(c1)C(CC(=O)O)C(=O)N2
Standard InChI: InChI=1S/C12H12N2O5/c1-19-12(18)13-6-2-3-9-7(4-6)8(5-10(15)16)11(17)14-9/h2-4,8H,5H2,1H3,(H,13,18)(H,14,17)(H,15,16)
Standard InChI Key: QOVSABGHPZJJFC-UHFFFAOYSA-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: | 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: 264.24 | Molecular Weight (Monoisotopic): 264.0746 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 0.60 | CX LogD: -2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.41 |
| 1. Eremeev RO, Beznos OV, Efremov AM, Chesnokova NB, Lozinskaya NA.. (2023) The rational design of novel 5-amino-2-oxindole derivatives with antiglaucomic activity., 90 [PMID:37207847] [10.1016/j.bmcl.2023.129334] |
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