ID: ALA5316223
Chembl Id: CHEMBL5316223
Max Phase: Preclinical
Molecular Formula: C13H12N2O4
Molecular Weight: 260.25
Associated Items:
Canonical SMILES: CN1C(=O)C(=Cc2ccccc2O)C(=O)N(C)C1=O
Standard InChI: InChI=1S/C13H12N2O4/c1-14-11(17)9(12(18)15(2)13(14)19)7-8-5-3-4-6-10(8)16/h3-7,16H,1-2H3
Standard InChI Key: ZNOLPRYGHPMVHS-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: 260.25 | Molecular Weight (Monoisotopic): 260.0797 | AlogP: 0.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.09 | CX Basic pKa: ┄ | CX LogP: 0.93 | CX LogD: 0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: -0.73 |
| 1. Shi YY, Wei B, Zhou J, Yin ZL, Zhao F, Peng YJ, Yu QW, Wang XL, Chen YJ.. (2022) Discovery of 5-(3,4-dihydroxybenzylidene)-1,3-dimethylpyrimidine- 2,4,6(1H,3H,5H)-trione as a novel and effective cardioprotective agent via dual anti-inflammatory and anti-oxidative activities., 244 [PMID:36274277] [10.1016/j.ejmech.2022.114848] |
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