ID: ALA5274812
Chembl Id: CHEMBL5274812
Max Phase: Preclinical
Molecular Formula: C12H11N3O3
Molecular Weight: 245.24
Associated Items:
Canonical SMILES: COC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2
Standard InChI: InChI=1S/C12H11N3O3/c1-18-12(17)14-7-2-3-10-9(6-7)8(4-5-13)11(16)15-10/h2-3,6,8H,4H2,1H3,(H,14,17)(H,15,16)
Standard InChI Key: FQWKEGMRUDPMMP-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: 245.24 | Molecular Weight (Monoisotopic): 245.0800 | AlogP: 1.81 | #Rotatable Bonds: 2 |
| 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: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.75 |
| 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] |
Source(1):
