ID: ALA2251731
Chembl Id: CHEMBL2251731
Cas Number: 704886-18-0
PubChem CID: 56841657
Max Phase: Preclinical
Molecular Formula: C16H10Cl2F6N4OS
Molecular Weight: 491.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)CNc1c([S+]([O-])C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C16H10Cl2F6N4OS/c1-7(2)6-26-14-13(30(29)16(22,23)24)11(5-25)27-28(14)12-9(17)3-8(4-10(12)18)15(19,20)21/h3-4,26H,1,6H2,2H3
Standard InChI Key: HVQHXBNMBZJPLK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 491.24 | Molecular Weight (Monoisotopic): 489.9857 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.11 | CX LogP: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.15 |
| 1. Wang Y, Yu R, Zhao X, Chen L, Wu C, Cang T, Wang Q.. (2012) Susceptibility of adult Trichogramma nubilale (Hymenoptera: Trichogrammatidae) to selected insecticides with different modes of action, 34 [10.1016/j.cropro.2011.12.007] |
Source(1):
