| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202657
Max Phase: Preclinical
Molecular Formula: C18H13FN4O2
Molecular Weight: 336.33
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(Cn2cc(COc3ccc(F)cc3C=O)nn2)c1
Standard InChI: InChI=1S/C18H13FN4O2/c19-16-4-5-18(15(7-16)11-24)25-12-17-10-23(22-21-17)9-14-3-1-2-13(6-14)8-20/h1-7,10-11H,9,12H2
Standard InChI Key: OTKMQILAOPKDOZ-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: 336.33 | Molecular Weight (Monoisotopic): 336.1023 | AlogP: 2.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.80 | 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: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -2.23 |
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):