| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2253192
Max Phase: Preclinical
Molecular Formula: C15H8BrCl2N5O3
Molecular Weight: 457.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)nn1-c1ncccc1Cl
Standard InChI: InChI=1S/C15H8BrCl2N5O3/c16-13-7-12(22(21-13)14-9(18)2-1-5-19-14)15(24)20-10-4-3-8(17)6-11(10)23(25)26/h1-7H,(H,20,24)
Standard InChI Key: WXKMHQSQOXUMBI-UHFFFAOYSA-N
Associated Targets(non-human)
Culex pipiens pallens 759 Activities
Mythimna separata 3306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 457.07 | Molecular Weight (Monoisotopic): 454.9188 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -2.09 |
References
| 1. Dong WL, Xu JY, Xiong LX, Li ZM.. (2012) Synthesis, structure and insecticidal activities of some novel amides containing N-pyridylpyrazole moeities., 17 (9): [PMID:22941222] [10.3390/molecules170910414] |
Source
Source(1):