| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288927
Max Phase: Preclinical
Molecular Formula: C13H15ClN4O4
Molecular Weight: 326.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(O)C(O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21
Standard InChI: InChI=1S/C13H15ClN4O4/c1-13(20)11(19)10(18(21)22)12-16(4-5-17(12)13)7-8-2-3-9(14)15-6-8/h2-3,6,11,19-20H,4-5,7H2,1H3
Standard InChI Key: LGWYUUYJKRTMFC-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: 326.74 | Molecular Weight (Monoisotopic): 326.0782 | AlogP: 0.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 0.62 | CX LogP: 0.54 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: -0.66 |
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):