| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781422
Max Phase: Preclinical
Molecular Formula: C17H13NO5
Molecular Weight: 311.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)cc3)cccc21
Standard InChI: InChI=1S/C17H13NO5/c19-13-8-5-11(6-9-13)4-7-12-2-1-3-14-16(12)23-17(22)18(14)10-15(20)21/h1-9,19H,10H2,(H,20,21)/b7-4+
Standard InChI Key: QQZHGVPIWZEDIO-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: 311.29 | Molecular Weight (Monoisotopic): 311.0794 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.67 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.39 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: -0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.20 |
References
| 1. Zhang X,Chen H,Lei Y,Zhang X,Xu L,Liu W,Fan Z,Ma Z,Yin Z,Li L,Zhu C,Ma B. (2021) Multifunctional agents based on benzoxazolone as promising therapeutic drugs for diabetic nephropathy., 215 [PMID:33588177] [10.1016/j.ejmech.2021.113269] |
Source
Source(1):