| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252541
Max Phase: Preclinical
Molecular Formula: C19H20Cl2N6O4
Molecular Weight: 467.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
Standard InChI: InChI=1S/C19H20Cl2N6O4/c1-2-31-18(28)17(14-4-6-15(20)7-5-14)26-11-23-19(24-27(29)30)25(12-26)10-13-3-8-16(21)22-9-13/h3-9,17H,2,10-12H2,1H3,(H,23,24)/t17-/m1/s1
Standard InChI Key: OVUDNVGRUSNJSI-QGZVFWFLSA-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: 467.31 | Molecular Weight (Monoisotopic): 466.0923 | AlogP: 2.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.35 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.01 |
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):