ID: ALA1869551

Max Phase: Preclinical

Molecular Formula: C15H11BrClF3N2O

Molecular Weight: 407.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F

Standard InChI:  InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

Standard InChI Key:  CWFOCCVIPCEQCK-UHFFFAOYSA-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: 407.62

Molecular Weight (Monoisotopic): 405.9695

AlogP: 5.46

#Rotatable Bonds: 4

Polar Surface Area: 37.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. Zhao Y, Mao C, Li Y, Zhang P, Huang Z, Bi F, Huang R, Wang Q..  (2008)  Synthesis, crystal structure, and insecticidal activity of novel N-alkyloxyoxalyl derivatives of 2-arylpyrrole.,  56  (16): [PMID:18620406] [10.1021/jf801311h]

3. Zhao Y, Li Y, Ou X, Zhang P, Huang Z, Bi F, Huang R, Wang Q..  (2008)  Synthesis, insecticidal, and acaricidal activities of novel 2-aryl-pyrrole derivatives containing ester groups.,  56  (21): [PMID:18937487] [10.1021/jf802464d]

4. Zhao PL, Wang F, Zhang MZ, Liu ZM, Huang W, Yang GF..  (2008)  Synthesis, fungicidal, and insecticidal activities of beta-Methoxyacrylate-containing N-acetyl pyrazoline derivatives.,  56  (22): [PMID:18973342] [10.1021/jf802343p]

5. Akamatsu M..  (2011)  Importance of physicochemical properties for the design of new pesticides.,  59  (7): [PMID:20879794] [10.1021/jf102525e]

6. Li Y, Zhang P, Ma Q, Song H, Liu Y, Wang Q..  (2012)  The trifluoromethyl transformation synthesis, crystal structure and insecticidal activities of novel 2-pyrrolecarboxamide and 2-pyrrolecarboxlate.,  22  (22): [PMID:23044368] [10.1016/j.bmcl.2012.09.036]

7. 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]

8. 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]

9. Saito S, Sakamoto N, Umeda K.  (2005)  Effects of Pyridalyl, a Novel Insecticidal Agent, on Cultured Sf9 Cells,  30  (1): [10.1584/jpestics.30.17]

10. Saito S.  (2005)  Effects of Pyridalyl on ATP Concentrations in Cultured Sf9 Cells,  30  (4): [10.1584/jpestics.30.403]

11. Sun J, Liang P, Gao X..  (2012)  Cross-resistance patterns and fitness in fufenozide-resistant diamondback moth, Plutella xylostella (Lepidoptera: Plutellidae).,  68  (2): [PMID:21858910] [10.1002/ps.2258]

12. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays