| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287711
Max Phase: Preclinical
Molecular Formula: C12H16ClN5O3
Molecular Weight: 313.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
Standard InChI: InChI=1S/C12H16ClN5O3/c1-8(2)21-10-5-9(6-15-11(10)13)7-17-4-3-14-12(17)16-18(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,14,16)
Standard InChI Key: KRCOBXBWVLCYAQ-UHFFFAOYSA-N
Associated Targets(non-human)
Periplaneta americana 513 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: 313.75 | Molecular Weight (Monoisotopic): 313.0942 | AlogP: 1.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: -0.94 |
References
| 1. Nishimura K, Kiriyama K, Kagabu S. (2006) Quantitative structureactivity relationships of imidacloprid and its analogs with substituents at the C5 position on the pyridine ring in the neuroblocking activity, 31 (2): [10.1584/jpestics.31.110] |
| 2. Kagabu S, Fujii Y, Nishimura K. (2006) Insecticidal activity of imidacloprid derivatives with an alkoxy group at the C5 position of the pyridine ring, 31 (2): [10.1584/jpestics.31.150] |
Source
Source(1):