| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252533
Max Phase: Preclinical
Molecular Formula: C16H23ClN6O4
Molecular Weight: 398.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](C(C)C)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
Standard InChI: InChI=1S/C16H23ClN6O4/c1-4-27-15(24)14(11(2)3)22-9-19-16(20-23(25)26)21(10-22)8-12-5-6-13(17)18-7-12/h5-7,11,14H,4,8-10H2,1-3H3,(H,19,20)/t14-/m0/s1
Standard InChI Key: GBIFITSTNNQZOI-AWEZNQCLSA-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: 398.85 | Molecular Weight (Monoisotopic): 398.1469 | AlogP: 1.49 | #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: 1.53 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -0.82 |
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):