| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288916
Max Phase: Preclinical
Molecular Formula: C17H21ClN4O4
Molecular Weight: 380.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12OCCCCOC1C([N+](=O)[O-])=C1N(Cc3ccc(Cl)nc3)CCN12
Standard InChI: InChI=1S/C17H21ClN4O4/c1-17-15(25-8-2-3-9-26-17)14(22(23)24)16-20(6-7-21(16)17)11-12-4-5-13(18)19-10-12/h4-5,10,15H,2-3,6-9,11H2,1H3
Standard InChI Key: LIWJOYWXVRGGHK-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: 380.83 | Molecular Weight (Monoisotopic): 380.1251 | AlogP: 2.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.56 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -0.68 |
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):