| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171000
Max Phase: Preclinical
Molecular Formula: C24H21F3N2O4
Molecular Weight: 458.44
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(C(CCCOc2cc(=O)oc3ccccc23)CC(F)(F)F)nc2ccccc21
Standard InChI: InChI=1S/C24H21F3N2O4/c1-29-18-10-4-3-9-17(18)28-22(23(29)31)15(14-24(25,26)27)7-6-12-32-20-13-21(30)33-19-11-5-2-8-16(19)20/h2-5,8-11,13,15H,6-7,12,14H2,1H3
Standard InChI Key: ZDXYEEHPJVMPGB-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: 458.44 | Molecular Weight (Monoisotopic): 458.1453 | AlogP: 4.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.33 | 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: 1.75 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.35 |
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):