| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786411
Max Phase: Preclinical
Molecular Formula: C25H17NO4
Molecular Weight: 395.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1c(=O)oc2c(-c3ccc(-c4cccc5ccccc45)cc3)cccc21
Standard InChI: InChI=1S/C25H17NO4/c27-23(28)15-26-22-10-4-9-21(24(22)30-25(26)29)18-13-11-17(12-14-18)20-8-3-6-16-5-1-2-7-19(16)20/h1-14H,15H2,(H,27,28)
Standard InChI Key: DEZZNTIHWPDKBB-UHFFFAOYSA-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: 395.41 | Molecular Weight (Monoisotopic): 395.1158 | AlogP: 5.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.44 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 1.72 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -0.41 |
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):