| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252537
Max Phase: Preclinical
Molecular Formula: C17H25ClN6O4
Molecular Weight: 412.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H]([C@@H](C)CC)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
Standard InChI: InChI=1S/C17H25ClN6O4/c1-4-12(3)15(16(25)28-5-2)23-10-20-17(21-24(26)27)22(11-23)9-13-6-7-14(18)19-8-13/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,20,21)/t12-,15-/m0/s1
Standard InChI Key: WUTOHHJOVCIYJI-WFASDCNBSA-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: 412.88 | Molecular Weight (Monoisotopic): 412.1626 | AlogP: 1.88 | #Rotatable Bonds: 8 |
| 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: 1.75 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.77 |
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):