ID: ALA2145069
Max Phase: Preclinical
Molecular Formula: C15H14Cl2F3N3O3
Molecular Weight: 412.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
Standard InChI Key: MLKCGVHIFJBRCD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 412.20 | Molecular Weight (Monoisotopic): 411.0364 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.12 | 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: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -1.20 |
| 1. PubChem BioAssay data set, |
| 2. MABUCHI T, MIURA Y, OHTSUKA T. (2002) Herbicidal Activity and Characteristics of Pyraflufen-ethyl for Controlling Broad-leaved Weeds in Cereals, 27 (1): [10.1584/jpestics.27.39] |
| 3. PubChem BioAssay data set, |
Source(2):
