| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286160
Max Phase: Preclinical
Molecular Formula: C19H17F3N4O2
Molecular Weight: 390.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\c1ccccc1COc1ccc(C(F)(F)F)cn1)c1nccn1C
Standard InChI: InChI=1S/C19H17F3N4O2/c1-26-10-9-23-18(26)17(25-27-2)15-6-4-3-5-13(15)12-28-16-8-7-14(11-24-16)19(20,21)22/h3-11H,12H2,1-2H3/b25-17+
Standard InChI Key: QZYIFFVMHAAIFT-KOEQRZSOSA-N
Associated Targets(non-human)
Podosphaera fuliginea 1057 Activities
Pseudoperonospora cubensis 1623 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Botrytis cinerea 4183 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 390.37 | Molecular Weight (Monoisotopic): 390.1304 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.69 |
References
| 1. KAI H, NAKAI T, TOMIDA M, KUMANO K, ICHIBA T. (2001) Synthesis and Fungicidal Activities of 2-(-Methoxyiminobenzyl)-1-methylimidazole Derivatives, 26 (2): [10.1584/jpestics.26.169] |
Source
Source(1):