| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2270775
Max Phase: Preclinical
Molecular Formula: C21H16ClF3N2O2
Molecular Weight: 420.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1
Standard InChI: InChI=1S/C21H16ClF3N2O2/c1-28-27-20(14-6-9-17(22)10-7-14)18-5-3-2-4-15(18)13-29-19-11-8-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3/b27-20-
Standard InChI Key: ZSQVGRFMGANLSS-OOAXWGSJSA-N
Associated Targets(non-human)
Tetranychus kanzawai 8 Activities
Tetranychus urticae 2600 Activities
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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 |
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Properties
| Molecular Weight: 420.82 | Molecular Weight (Monoisotopic): 420.0852 | AlogP: 5.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.78 | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.54 |
References
| 1. KAI H, TOMIDA M, NAKAI T, KUMANO K, HIROSE S, MORITA K. (2001) Synthesis and Acaricidal Activities of New Benzophenone O-Methyloximes, 26 (2): [10.1584/jpestics.26.121] |
Source
Source(1):