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ID: ALA2286070
Max Phase: Preclinical
Molecular Formula: C17H22BrN3O
Molecular Weight: 364.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Br
Standard InChI: InChI=1S/C17H22BrN3O/c1-11-14(18)15(21(5)20-11)16(22)19-10-12-6-8-13(9-7-12)17(2,3)4/h6-9H,10H2,1-5H3,(H,19,22)
Standard InChI Key: XPJBOIPYRCQQLR-UHFFFAOYSA-N
Associated Targets(non-human)
Panonychus citri 24 Activities
Tetranychus urticae 2600 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: 364.29 | Molecular Weight (Monoisotopic): 363.0946 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 1.58 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -1.76 |
References
| 1. OKADA I, OKUI S, TAKAHASHI Y, FUKUCHI T. (1991) Synthesis and Acaricidal Activity of Pyrazole-5-carboxamide Derivatives, 16 (4): [10.1584/jpestics.16.623] |
Source
Source(1):