| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251835
Max Phase: Preclinical
Molecular Formula: C22H28ClN5O2
Molecular Weight: 429.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(C(C)c2ccc(C)cc2)CN1C
Standard InChI: InChI=1S/C22H28ClN5O2/c1-5-26(13-18-8-11-21(23)24-12-18)22-20(28(29)30)14-27(15-25(22)4)17(3)19-9-6-16(2)7-10-19/h6-12,17H,5,13-15H2,1-4H3
Standard InChI Key: ZILJKJBKNFAREJ-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: 429.95 | Molecular Weight (Monoisotopic): 429.1932 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.20 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -1.35 |
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):