| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270327
Max Phase: Preclinical
Molecular Formula: C14H5Cl4FN2O
Molecular Weight: 378.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c(Cl)cc1Cl
Standard InChI: InChI=1S/C14H5Cl4FN2O/c15-6-1-2-7(9(16)3-6)13-20-21-14(22-13)8-4-12(19)11(18)5-10(8)17/h1-5H
Standard InChI Key: JWJREIKNSKYNGG-UHFFFAOYSA-N
Associated Targets(non-human)
Spodoptera eridania 79 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 378.02 | Molecular Weight (Monoisotopic): 375.9140 | AlogP: 6.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -1.62 |
References
| 1. Shi W, Qian X, Zhang R, Song G.. (2001) Synthesis and quantitative structure-activity relationships of new 2,5-disubstituted-1,3,4-oxadiazoles., 49 (1): [PMID:11170568] [10.1021/jf0007941] |
Source
Source(1):