| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289589
Max Phase: Preclinical
Molecular Formula: C22H24ClN3O2S
Molecular Weight: 429.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(CC)nn3C)cc2)cc1
Standard InChI: InChI=1S/C22H24ClN3O2S/c1-4-19-20(23)21(26(3)25-19)22(27)24-14-15-6-8-16(9-7-15)28-17-10-12-18(13-11-17)29-5-2/h6-13H,4-5,14H2,1-3H3,(H,24,27)
Standard InChI Key: RQXDHWZRZPWBHI-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: 429.97 | Molecular Weight (Monoisotopic): 429.1278 | AlogP: 5.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 1.32 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.52 |
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):