| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251833
Max Phase: Preclinical
Molecular Formula: C21H26ClN5O3
Molecular Weight: 431.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(Cc2ccc(OC)cc2)CN1C
Standard InChI: InChI=1S/C21H26ClN5O3/c1-4-26(13-17-7-10-20(22)23-11-17)21-19(27(28)29)14-25(15-24(21)2)12-16-5-8-18(30-3)9-6-16/h5-11H,4,12-15H2,1-3H3
Standard InChI Key: SULXWZUYIYAMCX-UHFFFAOYSA-N
Associated Targets(non-human)
Nilaparvata lugens 786 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: 431.92 | Molecular Weight (Monoisotopic): 431.1724 | AlogP: 3.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.66 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.25 |
References
| 1. Sun C, Jin J, Zhu J, Wang H, Yang D, Xing J.. (2010) Discovery of bis-aromatic ring neonicotinoid analogues fixed as cis-configuration: Synthesis, insecticidal activities, and molecular docking studies., 20 (11): [PMID:20452211] [10.1016/j.bmcl.2010.04.050] |
Source
Source(1):