| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289579
Max Phase: Preclinical
Molecular Formula: C21H19F4N3O2
Molecular Weight: 421.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1F
Standard InChI: InChI=1S/C21H19F4N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)
Standard InChI Key: OQQGSOQWGPOVAT-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: 421.39 | Molecular Weight (Monoisotopic): 421.1413 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| 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: 12.88 | CX Basic pKa: 0.71 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.43 |
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):