| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289356
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O2
Molecular Weight: 415.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc2c(c1C(=O)NCc1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)CCC2
Standard InChI: InChI=1S/C22H20F3N3O2/c1-28-20(18-3-2-4-19(18)27-28)21(29)26-13-14-5-9-16(10-6-14)30-17-11-7-15(8-12-17)22(23,24)25/h5-12H,2-4,13H2,1H3,(H,26,29)
Standard InChI Key: JZBKKPQHEPHHPT-UHFFFAOYSA-N
Associated Targets(non-human)
Nephotettix cincticeps 805 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: 415.42 | Molecular Weight (Monoisotopic): 415.1508 | AlogP: 4.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.94 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.36 |
References
| 1. OKADA I, OKUI S, WADA M, TAKAHASHI Y. (1996) Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives, 21 (3): [10.1584/jpestics.21.305] |
Source
Source(1):