| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289568
Max Phase: Preclinical
Molecular Formula: C20H18BrNO6
Molecular Weight: 448.27
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC3(CN(CC(=O)O)C(=O)O3)c3cc(Br)ccc3O2)cc1
Standard InChI: InChI=1S/C20H18BrNO6/c1-26-14-5-2-12(3-6-14)17-9-20(11-22(10-18(23)24)19(25)28-20)15-8-13(21)4-7-16(15)27-17/h2-8,17H,9-11H2,1H3,(H,23,24)
Standard InChI Key: HQTKHUJWZXDFCW-UHFFFAOYSA-N
Associated Targets(Human)
Aldose reductase 1404 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 448.27 | Molecular Weight (Monoisotopic): 447.0317 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.83 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: -0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: 0.31 |
References
| 1. Fernandes GFS, Scarim CB, Kim SH, Wu J, Castagnolo D.. (2023) Oxazolidinones as versatile scaffolds in medicinal chemistry., 14 (5): [PMID:37252095] [10.1039/d2md00415a] |
Source
Source(1):