ID: ALA5270775
Chembl Id: CHEMBL5270775
Max Phase: Preclinical
Molecular Formula: C13H13N3O3
Molecular Weight: 259.26
Associated Items:
Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2
Standard InChI: InChI=1S/C13H13N3O3/c1-2-19-13(18)15-8-3-4-11-10(7-8)9(5-6-14)12(17)16-11/h3-4,7,9H,2,5H2,1H3,(H,15,18)(H,16,17)
Standard InChI Key: QOXTXWLMKVBAJB-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: 259.26 | Molecular Weight (Monoisotopic): 259.0957 | AlogP: 2.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -0.83 |
| 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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