| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204150
Max Phase: Preclinical
Molecular Formula: C18H16FN3O3
Molecular Weight: 341.34
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cn2cc(COc3cc(F)ccc3C=O)nn2)c1
Standard InChI: InChI=1S/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-8-15(19)6-5-14(18)11-23/h2-8,10-11H,9,12H2,1H3
Standard InChI Key: IVNQVRRKEZSVSD-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthine dehydrogenase 2296 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: 341.34 | Molecular Weight (Monoisotopic): 341.1176 | AlogP: 2.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.84 |
References
| 1. Zhang TJ, Zhang Y, Zhang ZH, Wang ZR, Zhang X, Hu SS, Lu PF, Guo S, Meng FH.. (2022) Discovery of 4-(phenoxymethyl)-1H-1,2,3-triazole derivatives as novel xanthine oxidase inhibitors., 60 [PMID:35077850] [10.1016/j.bmcl.2022.128582] |
Source
Source(1):