ID: ALA2251732

Max Phase: Preclinical

Molecular Formula: C23H19ClF3NO3

Molecular Weight: 449.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=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-/m1/s1

Standard InChI Key:  ZXQYGBMAQZUVMI-RDDWSQKMSA-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: 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

References

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]

2. Campos MR, Picanço MC, Martins JC, Tomaz AC, Guedes RNC..  (2011)  Insecticide selectivity and behavioral response of the earwig Doru luteipes,  30  (12): [10.1016/j.cropro.2011.08.013]

3. Kordali S, Kesdek M, Çakir A..  (2007)  Toxicity of monoterpenes against larvae and adults of Colorado potato beetle, Leptinotarsa decemlineata Say (Coleoptera: Chrysomelidae),  26  (3): [10.1016/j.indcrop.2007.03.009]

4. Cutler P, Slater R, Edmunds AJ, Maienfisch P, Hall RG, Earley FG, Pitterna T, Pal S, Paul VL, Goodchild J, Blacker M, Hagmann L, Crossthwaite AJ..  (2013)  Investigating the mode of action of sulfoxaflor: a fourth-generation neonicotinoid.,  69  (5): [PMID:23112103] [10.1002/ps.3413]

5. Hannig GT, Ziegler M, Marçon PG..  (2009)  Feeding cessation effects of chlorantraniliprole, a new anthranilic diamide insecticide, in comparison with several insecticides in distinct chemical classes and mode-of-action groups.,  65  (9): [PMID:19449341] [10.1002/ps.1781]

Source

Source(1):

• Scientific Literature