| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288657
Max Phase: Preclinical
Molecular Formula: C16H21ClN4O3
Molecular Weight: 352.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c([N+](=O)[O-])c(N(CC)Cc2ccc(Cl)nc2)n(C)c1C
Standard InChI: InChI=1S/C16H21ClN4O3/c1-5-20(10-12-7-8-13(17)18-9-12)16-14(21(22)23)15(24-6-2)11(3)19(16)4/h7-9H,5-6,10H2,1-4H3
Standard InChI Key: VMRBDXKQOWSDHN-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis craccivora 935 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: 352.82 | Molecular Weight (Monoisotopic): 352.1302 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.82 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -1.53 |
References
| 1. Ye Z, Shi L, Shao X, Xu X, Xu Z, Li Z.. (2013) Pyrrole- and dihydropyrrole-fused neonicotinoids: design, synthesis, and insecticidal evaluation., 61 (2): [PMID:23256728] [10.1021/jf3044132] |
Source
Source(1):