| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2253306
Max Phase: Preclinical
Molecular Formula: C19H13F6N3O
Molecular Weight: 413.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cccc(C(F)(F)F)c2)c(Nc2ccc(OC(F)(F)F)cc2)nn1
Standard InChI: InChI=1S/C19H13F6N3O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(28-27-11)26-14-5-7-15(8-6-14)29-19(23,24)25/h2-10H,1H3,(H,26,28)
Standard InChI Key: VVMFCGQISNMNMC-UHFFFAOYSA-N
Associated Targets(non-human)
Spirodela polyrhiza 146 Activities
Digitaria 171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Echinochloa crus-galli 3685 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Amaranthus retroflexus 1838 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Brassica rapa subsp. oleifera 1696 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: 413.32 | Molecular Weight (Monoisotopic): 413.0963 | AlogP: 6.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.04 | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.25 |
References
| 1. Xu H, Hu XH, Zou XM, Liu B, Zhu YQ, Wang Y, Hu FZ, Yang HZ.. (2008) Synthesis and herbicidal activities of novel 3-N-substituted amino-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives., 56 (15): [PMID:18605735] [10.1021/jf800900h] |
Source
Source(1):