| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252539
Max Phase: Preclinical
Molecular Formula: C16H23ClN6O4S
Molecular Weight: 430.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](CCSC)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
Standard InChI: InChI=1S/C16H23ClN6O4S/c1-3-27-15(24)13(6-7-28-2)22-10-19-16(20-23(25)26)21(11-22)9-12-4-5-14(17)18-8-12/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,19,20)/t13-/m0/s1
Standard InChI Key: FAOASBAAUJQHJO-ZDUSSCGKSA-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: 430.92 | Molecular Weight (Monoisotopic): 430.1190 | AlogP: 1.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: -1.08 |
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):