| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2228433
Max Phase: Preclinical
Molecular Formula: C20H24N2O4
Molecular Weight: 356.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NN(C(=O)c2ccc(OC)cc2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C20H24N2O4/c1-20(2,3)22(19(24)15-8-12-17(26-5)13-9-15)21-18(23)14-6-10-16(25-4)11-7-14/h6-13H,1-5H3,(H,21,23)
Standard InChI Key: MLBDIFUIWKHVBD-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 |
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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 |
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Properties
| Molecular Weight: 356.42 | Molecular Weight (Monoisotopic): 356.1736 | AlogP: 3.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.99 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -0.52 |
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):