| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196500
Max Phase: Preclinical
Molecular Formula: C18H17N3O3
Molecular Weight: 323.35
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Cn1cc(COc2ccccc2C=O)nn1
Standard InChI: InChI=1S/C18H17N3O3/c1-23-17-8-4-2-6-14(17)10-21-11-16(19-20-21)13-24-18-9-5-3-7-15(18)12-22/h2-9,11-12H,10,13H2,1H3
Standard InChI Key: NOQRQLUTNMWCOM-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: 323.35 | Molecular Weight (Monoisotopic): 323.1270 | AlogP: 2.73 | #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: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.41 |
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):