| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288920
Max Phase: Preclinical
Molecular Formula: C17H21ClN4O3
Molecular Weight: 364.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1c([N+](=O)[O-])c2n(c1C)CCN2Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C17H21ClN4O3/c1-3-4-9-25-16-12(2)21-8-7-20(17(21)15(16)22(23)24)11-13-5-6-14(18)19-10-13/h5-6,10H,3-4,7-9,11H2,1-2H3
Standard InChI Key: JXCDUQNDNWBZQC-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: 364.83 | Molecular Weight (Monoisotopic): 364.1302 | AlogP: 3.95 | #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: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -1.40 |
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):