| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288929
Max Phase: Preclinical
Molecular Formula: C17H23ClN4O4
Molecular Weight: 382.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OCC
Standard InChI: InChI=1S/C17H23ClN4O4/c1-4-25-15-14(22(23)24)16-20(11-12-6-7-13(18)19-10-12)8-9-21(16)17(15,3)26-5-2/h6-7,10,15H,4-5,8-9,11H2,1-3H3
Standard InChI Key: SAGYHGVAVOEZDM-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: 382.85 | Molecular Weight (Monoisotopic): 382.1408 | AlogP: 2.47 | #Rotatable Bonds: 7 |
| 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: 1.85 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -0.60 |
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):