| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252524
Max Phase: Preclinical
Molecular Formula: C16H23ClN6O6S
Molecular Weight: 462.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC(CC(=O)OCC)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
Standard InChI: InChI=1S/C16H23ClN6O6S/c1-3-28-13(24)5-11(6-14(25)29-4-2)22-9-19-16(20-23(26)27)21(10-22)8-12-7-18-15(17)30-12/h7,11H,3-6,8-10H2,1-2H3,(H,19,20)
Standard InChI Key: GAAFIVDSBMZLIX-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis medicaginis 140 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: 462.92 | Molecular Weight (Monoisotopic): 462.1088 | AlogP: 1.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 139.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.08 | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -0.65 |
References
| 1. Sun C, Zhu J, Wang H, Jin J, Xing J, Yang D.. (2011) Chiral 1,5-disubstituted 1,3,5-hexahydrotriazine-2-N-nitroimine analogues as novel potent neonicotinoids: Synthesis, insecticidal evaluation and molecular docking studies., 46 (1): [PMID:21093112] [10.1016/j.ejmech.2010.09.047] |
Source
Source(1):