| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196295
Max Phase: Preclinical
Molecular Formula: C13H14FN3O2
Molecular Weight: 263.27
Associated Items:
Representations
Canonical SMILES: CCCn1cc(COc2ccc(F)cc2C=O)nn1
Standard InChI: InChI=1S/C13H14FN3O2/c1-2-5-17-7-12(15-16-17)9-19-13-4-3-11(14)6-10(13)8-18/h3-4,6-8H,2,5,9H2,1H3
Standard InChI Key: TUMDMBWTDILSDZ-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: 263.27 | Molecular Weight (Monoisotopic): 263.1070 | AlogP: 2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -1.97 |
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):