ID: ALA2270530
Max Phase: Preclinical
Molecular Formula: C23H19ClF3NO3
Molecular Weight: 449.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17?,18-,20?/m0/s1
Standard InChI Key: ZXQYGBMAQZUVMI-WVMOBASUSA-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: 449.86 | Molecular Weight (Monoisotopic): 449.1006 | AlogP: 6.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.65 | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: 0.19 |
| 1. Ma Y, Gao Z, Dang Z, Li Y, Pan W. (2012) Effect of temperature on the toxicity of several insecticides to Apolygus lucorum (Heteroptera: Miridae), 37 (2): [10.1584/jpestics.D11-013] |
Source(1):
