| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2253184
Max Phase: Preclinical
Molecular Formula: C17H14BrClN4O2
Molecular Weight: 421.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)cc1
Standard InChI: InChI=1S/C17H14BrClN4O2/c1-2-25-12-7-5-11(6-8-12)21-17(24)14-10-15(18)22-23(14)16-13(19)4-3-9-20-16/h3-10H,2H2,1H3,(H,21,24)
Standard InChI Key: IUEVROJMFNWJJO-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: 421.68 | Molecular Weight (Monoisotopic): 419.9989 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.81 |
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):