| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2261513
Max Phase: Preclinical
Molecular Formula: C23H18N4O4
Molecular Weight: 414.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(NN=C(/C=C/c2ccccc2)/C=C/c2ccccc2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C23H18N4O4/c28-26(29)21-15-16-22(23(17-21)27(30)31)25-24-20(13-11-18-7-3-1-4-8-18)14-12-19-9-5-2-6-10-19/h1-17,25H/b13-11+,14-12+
Standard InChI Key: IJOSYDXSWVJTAT-PHEQNACWSA-N
Associated Targets(non-human)
Culex quinquefasciatus 137 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: 414.42 | Molecular Weight (Monoisotopic): 414.1328 | AlogP: 5.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 4.64 | CX LogP: 7.47 | CX LogD: 7.47 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -0.75 |
References
| 1. Begum NA, Roy N, Laskar RA, Roy K. (2011) Mosquito larvicidal studies of some chalcone analogues and their derived products: structureactivity relationship analysis, 20 (2): [10.1007/s00044-010-9305-6] |
Source
Source(1):