| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2261510
Max Phase: Preclinical
Molecular Formula: C16H14N4O4
Molecular Weight: 326.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/c1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C16H14N4O4/c1-12(7-8-13-5-3-2-4-6-13)17-18-15-10-9-14(19(21)22)11-16(15)20(23)24/h2-11,18H,1H3/b8-7+,17-12+
Standard InChI Key: IBKAGWRDYUUHDR-VGMCZUJFSA-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: 326.31 | Molecular Weight (Monoisotopic): 326.1015 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 4.21 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.14 |
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):