| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289587
Max Phase: Preclinical
Molecular Formula: C21H22ClN3O3S
Molecular Weight: 431.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc([S+](C)[O-])cc3)cc2)c1Cl
Standard InChI: InChI=1S/C21H22ClN3O3S/c1-4-18-19(22)20(25(2)24-18)21(26)23-13-14-5-7-15(8-6-14)28-16-9-11-17(12-10-16)29(3)27/h5-12H,4,13H2,1-3H3,(H,23,26)
Standard InChI Key: HYASBGQVMZGMJZ-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: 431.95 | Molecular Weight (Monoisotopic): 431.1070 | AlogP: 4.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 1.32 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.02 |
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):