| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195172
Max Phase: Preclinical
Molecular Formula: C20H19F3N2O3S
Molecular Weight: 424.44
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(C(CCCOC(=O)c2cccs2)CC(F)(F)F)nc2ccccc21
Standard InChI: InChI=1S/C20H19F3N2O3S/c1-25-15-8-3-2-7-14(15)24-17(18(25)26)13(12-20(21,22)23)6-4-10-28-19(27)16-9-5-11-29-16/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3
Standard InChI Key: BAPXJOIJVSSSED-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 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: 424.44 | Molecular Weight (Monoisotopic): 424.1068 | AlogP: 4.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.75 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.06 |
References
| 1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y.. (2022) Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities., 229 [PMID:34998058] [10.1016/j.ejmech.2021.114085] |
Source
Source(1):