| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2286157
Max Phase: Preclinical
Molecular Formula: C22H22Cl2N4O2
Molecular Weight: 445.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(O/N=C/c1ccccc1/C(=N\OC)c1nccn1C)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C22H22Cl2N4O2/c1-4-20(15-9-10-18(23)19(24)13-15)30-26-14-16-7-5-6-8-17(16)21(27-29-3)22-25-11-12-28(22)2/h5-14,20H,4H2,1-3H3/b26-14+,27-21+
Standard InChI Key: MMNLREPTEYSJGN-LKEPLRKGSA-N
Associated Targets(non-human)
Pseudoperonospora cubensis 1623 Activities
Podosphaera fuliginea 1057 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: 445.35 | Molecular Weight (Monoisotopic): 444.1120 | AlogP: 5.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 61.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.13 |
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):