| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252530
Max Phase: Preclinical
Molecular Formula: C12H17ClN6O4S
Molecular Weight: 376.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](C)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
Standard InChI: InChI=1S/C12H17ClN6O4S/c1-3-23-10(20)8(2)18-6-15-12(16-19(21)22)17(7-18)5-9-4-14-11(13)24-9/h4,8H,3,5-7H2,1-2H3,(H,15,16)/t8-/m0/s1
Standard InChI Key: BZOCCIIKPZNRQS-QMMMGPOBSA-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: 376.83 | Molecular Weight (Monoisotopic): 376.0721 | AlogP: 0.92 | #Rotatable Bonds: 6 |
| 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: 0.66 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.99 |
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):