| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203248
Max Phase: Preclinical
Molecular Formula: C14H17N3O2
Molecular Weight: 259.31
Associated Items:
Representations
Canonical SMILES: CCCCn1cc(COc2ccccc2C=O)nn1
Standard InChI: InChI=1S/C14H17N3O2/c1-2-3-8-17-9-13(15-16-17)11-19-14-7-5-4-6-12(14)10-18/h4-7,9-10H,2-3,8,11H2,1H3
Standard InChI Key: QPTOIXXDPJQPST-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: 259.31 | Molecular Weight (Monoisotopic): 259.1321 | AlogP: 2.47 | #Rotatable Bonds: 7 |
| 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: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.62 |
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):