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ID: ALA2228436
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2
Molecular Weight: 330.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-10-7-11-15(19)12-14)20-16(22)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,20,22)
Standard InChI Key: SDQKSMPEFMVJPY-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis fabae 223 Activities
Mythimna separata 3306 Activities
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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 |
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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: 330.81 | Molecular Weight (Monoisotopic): 330.1135 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.02 |
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):