| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2228441
Max Phase: Preclinical
Molecular Formula: C19H22N2O3
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C19H22N2O3/c1-19(2,3)21(20-17(22)14-8-6-5-7-9-14)18(23)15-10-12-16(24-4)13-11-15/h5-13H,1-4H3,(H,20,22)
Standard InChI Key: IRUOHBLPXDLVJK-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis fabae 223 Activities
Mythimna separata 3306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 326.40 | Molecular Weight (Monoisotopic): 326.1630 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -0.63 |
References
| 1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q.. (2010) Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines., 58 (3): [PMID:20041716] [10.1021/jf903642s] |
Source
Source(1):