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ID: ALA2253194
Max Phase: Preclinical
Molecular Formula: C17H13BrCl2N4O
Molecular Weight: 440.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
Standard InChI: InChI=1S/C17H13BrCl2N4O/c1-9-6-11(19)7-10(2)15(9)22-17(25)13-8-14(18)23-24(13)16-12(20)4-3-5-21-16/h3-8H,1-2H3,(H,22,25)
Standard InChI Key: MBHRUDVVBPPNPI-UHFFFAOYSA-N
Associated Targets(non-human)
Spodoptera exigua 540 Activities
Plutella xylostella 1838 Activities
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Culex pipiens pallens 759 Activities
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Mythimna separata 3306 Activities
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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 |
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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: 440.13 | Molecular Weight (Monoisotopic): 437.9650 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.72 |
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):