| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270330
Max Phase: Preclinical
Molecular Formula: C14H6Cl2F2N2O
Molecular Weight: 327.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cccc(-c2nnc(-c3cc(F)c(Cl)cc3Cl)o2)c1
Standard InChI: InChI=1S/C14H6Cl2F2N2O/c15-10-6-11(16)12(18)5-9(10)14-20-19-13(21-14)7-2-1-3-8(17)4-7/h1-6H
Standard InChI Key: GROQIFHIJXCGKN-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: 327.12 | Molecular Weight (Monoisotopic): 325.9825 | AlogP: 4.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -1.89 |
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):