| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288659
Max Phase: Preclinical
Molecular Formula: C21H31ClN4O4
Molecular Weight: 438.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OCCCC
Standard InChI: InChI=1S/C21H31ClN4O4/c1-4-6-12-29-19-18(26(27)28)20-24(15-16-8-9-17(22)23-14-16)10-11-25(20)21(19,3)30-13-7-5-2/h8-9,14,19H,4-7,10-13,15H2,1-3H3
Standard InChI Key: DSNLCBAXISCKKS-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: 438.96 | Molecular Weight (Monoisotopic): 438.2034 | AlogP: 4.03 | #Rotatable Bonds: 11 |
| 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: 1.82 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: -0.57 |
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):