| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2285818
Max Phase: Preclinical
Molecular Formula: C18H24BrN3O
Molecular Weight: 378.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Br
Standard InChI: InChI=1S/C18H24BrN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
Standard InChI Key: PTOMXJFIXYKRDO-UHFFFAOYSA-N
Associated Targets(non-human)
Panonychus citri 24 Activities
Tetranychus urticae 2600 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 |
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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: 378.31 | Molecular Weight (Monoisotopic): 377.1103 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| 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: 12.98 | CX Basic pKa: 1.47 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.47 |
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):