| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789112
Max Phase: Preclinical
Molecular Formula: C18H14N2O6
Molecular Weight: 354.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc([N+](=O)[O-])cc3)cccc21
Standard InChI: InChI=1S/C18H14N2O6/c21-16(22)10-19-11-17(23)26-18-13(2-1-3-15(18)19)7-4-12-5-8-14(9-6-12)20(24)25/h1-9H,10-11H2,(H,21,22)/b7-4+
Standard InChI Key: ZDDVYHMNNOWAAZ-QPJJXVBHSA-N
Associated Targets(non-human)
Aldose reductase 4007 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 354.32 | Molecular Weight (Monoisotopic): 354.0852 | AlogP: 2.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.98 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: -0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -0.48 |
References
| 1. Chen H,Zhang X,Zhang X,Fan Z,Liu W,Lei Y,Zhu C,Ma B. (2020) Dihydrobenzoxazinone derivatives as aldose reductase inhibitors with antioxidant activity., 28 (20.0): [PMID:33069078] [10.1016/j.bmc.2020.115699] |
Source
Source(1):