| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252525
Max Phase: Preclinical
Molecular Formula: C18H25ClN6O6
Molecular Weight: 456.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC(CC(=O)OCC)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
Standard InChI: InChI=1S/C18H25ClN6O6/c1-3-30-16(26)7-14(8-17(27)31-4-2)24-11-21-18(22-25(28)29)23(12-24)10-13-5-6-15(19)20-9-13/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H,21,22)
Standard InChI Key: MARUTEJTMYQVHD-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: 456.89 | Molecular Weight (Monoisotopic): 456.1524 | AlogP: 1.18 | #Rotatable Bonds: 10 |
| Polar Surface Area: 139.50 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.60 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -0.70 |
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):