| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270333
Max Phase: Preclinical
Molecular Formula: C15H11Cl4FN2O
Molecular Weight: 396.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(C=C(Cl)Cl)C1c1nnc(-c2cc(F)c(Cl)cc2Cl)o1
Standard InChI: InChI=1S/C15H11Cl4FN2O/c1-15(2)7(4-11(18)19)12(15)14-22-21-13(23-14)6-3-10(20)9(17)5-8(6)16/h3-5,7,12H,1-2H3
Standard InChI Key: VWLYOCQFDZOKKL-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: 396.08 | Molecular Weight (Monoisotopic): 393.9610 | AlogP: 6.24 | #Rotatable Bonds: 3 |
| 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: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.93 |
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):