| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194008
Max Phase: Preclinical
Molecular Formula: C23H21F6N3O3
Molecular Weight: 501.43
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(C(CCCNC(=O)c2ccc(OC(F)(F)F)cc2)CC(F)(F)F)nc2ccccc21
Standard InChI: InChI=1S/C23H21F6N3O3/c1-32-18-7-3-2-6-17(18)31-19(21(32)34)15(13-22(24,25)26)5-4-12-30-20(33)14-8-10-16(11-9-14)35-23(27,28)29/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,30,33)
Standard InChI Key: QJBHATGQCOYNNH-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: 501.43 | Molecular Weight (Monoisotopic): 501.1487 | AlogP: 5.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.75 | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -0.91 |
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):