| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270328
Max Phase: Preclinical
Molecular Formula: C14H4Cl4F2N2O
Molecular Weight: 396.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cc(-c2nnc(-c3cc(F)c(Cl)cc3Cl)o2)c(Cl)cc1Cl
Standard InChI: InChI=1S/C14H4Cl4F2N2O/c15-7-3-9(17)11(19)1-5(7)13-21-22-14(23-13)6-2-12(20)10(18)4-8(6)16/h1-4H
Standard InChI Key: XCWHBJIPRCGTSY-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: 396.01 | Molecular Weight (Monoisotopic): 393.9046 | AlogP: 6.30 | #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: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -1.22 |
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):