Standard InChI: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
Standard InChI Key: DTDSAWVUFPGDMX-UHFFFAOYSA-N
Associated Targets(non-human)
Tetranychus cinnabarinus 1124 Activities
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Aphis fabae 223 Activities
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Tetranychus urticae 2600 Activities
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Galendromus occidentalis 74 Activities
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Bombus terrestris 160 Activities
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Panonychus ulmi 60 Activities
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Molecule Features
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
Drug Indications
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Properties
Molecular Weight: 411.33
Molecular Weight (Monoisotopic): 410.1052
AlogP: 5.94
#Rotatable Bonds: 4
Polar Surface Area: 52.60
Molecular Species:
HBA: 4
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 6.62
CX LogD: 6.62
Aromatic Rings: 1
Heavy Atoms: 27
QED Weighted: 0.58
Np Likeness Score: 0.06
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.Zhao J, Zhang J, Xu B, Wang Z, Cheng J, Zhu G.. (2012) Design, synthesis, and analysis of the quantitative structure-activity relationships of 4-phenyl-acyl-substituted 3-(2,5-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione derivatives., 60 (19):[PMID:22531003][10.1021/jf3002069]
3.Bostanian NJ, Thistlewood HA, Hardman JM, Laurin MC, Racette G.. (2009) Effect of seven new orchard pesticides on Galendromus occidentalis in laboratory studies., 65 (6):[PMID:19206104][10.1002/ps.1721]
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.Kramer T, Nauen R.. (2011) Monitoring of spirodiclofen susceptibility in field populations of European red mites, Panonychus ulmi (Koch) (Acari: Tetranychidae), and the cross-resistance pattern of a laboratory-selected strain., 67 (10):[PMID:21520486][10.1002/ps.2184]
6.Zhao JH, Wang ZC, Ji MH, Cheng JL, Zhu GN, Yu CM.. (2012) Synthesis and bioactivity evaluation of novel spiromesifen derivatives., 68 (1):[PMID:21997953][10.1002/ps.2248]
7.Van Pottelberge S, Van Leeuwen T, Khajehali J, Tirry L.. (2009) Genetic and biochemical analysis of a laboratory-selected spirodiclofen-resistant strain of Tetranychus urticae Koch (Acari: Tetranychidae)., 65 (4):[PMID:19170251][10.1002/ps.1698]
