ID: ALA2227975

Max Phase: Preclinical

Molecular Formula: C23H22ClF3O2

Molecular Weight: 422.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1

Standard InChI:  InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1

Standard InChI Key:  OMFRMAHOUUJSGP-IRHGGOMRSA-N

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

Properties

Molecular Weight: 422.87

Molecular Weight (Monoisotopic): 422.1260

AlogP: 6.66

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.59

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 0.13

References

1. Ilias A, Roditakis E, Grispou M, Nauen R, Vontas J, Tsagkarakou A..  (2012)  Efficacy of ketoenols on insecticide resistant field populations of two-spotted spider mite Tetranychus urticae and sweet potato whitefly Bemisia tabaci from Greece,  42  [10.1016/j.cropro.2012.07.024]

2. Ay R, Kara FE..  (2011)  Toxicity, inheritance of fenpyroximate resistance, and detoxification-enzyme levels in a laboratory-selected fenpyroximate-resistant strain of Tetranychus urticae Koch (Acari: Tetranychidae),  30  (6): [10.1016/j.cropro.2010.11.012]

3. Stará J, Nesvorná M, Hubert J..  (2011)  Long-term pre-exposure of the pest mite Tyrophagus putrescentiae to sub-lethal residues of bifenthrin on rapeseed did not affect its susceptibility to bifenthrin,  30  (9): [10.1016/j.cropro.2011.05.013]

4. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

5. Xie W, Wang S, Wu Q, Feng Y, Pan H, Jiao X, Zhou L, Yang X, Fu W, Teng H, Xu B, Zhang Y..  (2011)  Induction effects of host plants on insecticide susceptibility and detoxification enzymes of Bemisia tabaci (Hemiptera: Aleyrodidae).,  67  (1): [PMID:21162148] [10.1002/ps.2037]

6. Nyoni BN, Gorman K, Mzilahowa T, Williamson MS, Navajas M, Field LM, Bass C..  (2011)  Pyrethroid resistance in the tomato red spider mite, Tetranychus evansi, is associated with mutation of the para-type sodium channel.,  67  (8): [PMID:21432985] [10.1002/ps.2145]

7. Morales-Rodriguez A, Ospina A, Peck DC..  (2010)  Variation in the laboratory susceptibility of turf-infesting white grubs (Coleoptera: Scarabaeidae) to biological, biorational and chemical control products.,  66  (1): [PMID:19742452] [10.1002/ps.1835]

8. Hopkins BW, Pietrantonio PV..  (2010)  Differential efficacy of three commonly used pyrethroids against laboratory and field-collected larvae and adults of Helicoverpa zea (Lepidoptera: Noctuidae) and significance for pyrethroid resistance management.,  66  (2): [PMID:19757481] [10.1002/ps.1847]

9. Peterson CJ..  (2012)  Bifenthrin longevity at the termiticidal application rate.,  68  (1): [PMID:21770011] [10.1002/ps.2232]

10. Bruck DJ, Bolda M, Tanigoshi L, Klick J, Kleiber J, DeFrancesco J, Gerdeman B, Spitler H..  (2011)  Laboratory and field comparisons of insecticides to reduce infestation of Drosophila suzukii in berry crops.,  67  (11): [PMID:21800409] [10.1002/ps.2242]

Source

Source(1):

• Scientific Literature