| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288928
Max Phase: Preclinical
Molecular Formula: C15H19ClN4O4
Molecular Weight: 354.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OC
Standard InChI: InChI=1S/C15H19ClN4O4/c1-15(24-3)13(23-2)12(20(21)22)14-18(6-7-19(14)15)9-10-4-5-11(16)17-8-10/h4-5,8,13H,6-7,9H2,1-3H3
Standard InChI Key: XAYBFOISZSSFGO-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: 354.79 | Molecular Weight (Monoisotopic): 354.1095 | AlogP: 1.69 | #Rotatable Bonds: 5 |
| 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: 1.70 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.45 | 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):