Esfenvalerate

ID: ALA1891190

Chembl Id: CHEMBL1891190

Cas Number: 66230-04-4

PubChem CID: 10342051

Product Number: E109868M

Max Phase: Preclinical

Molecular Formula: C25H22ClNO3

Molecular Weight: 419.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1

Standard InChI Key:  NYPJDWWKZLNGGM-RPWUZVMVSA-N

Alternative Forms

1. Parent:

   

   ALA1891190

   Esfenvalerate

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

Calculated Properties

Molecular Weight: 419.91

Molecular Weight (Monoisotopic): 419.1288

AlogP: 6.68

#Rotatable Bonds: 7

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: 10.64

CX Basic pKa:

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -0.52

References

1. Taha MO, Dahabiyeh LA, Bustanji Y, Zalloum H, Saleh S..  (2008)  Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of new potent hormone sensitive lipase inhibitors.,  51  (20): [PMID:18808096] [10.1021/jm800718k]

2. PubChem BioAssay data set, 

3. Boerth DW, Eder E, Stanks JR, Wanek P, Wacker M, Gaulitz S, Skypeck D, Pandolfo D, Yashin M..  (2008)  DNA adducts as biomarkers for oxidative and genotoxic stress from pesticides in crop plants.,  56  (15): [PMID:18611026] [10.1021/jf072816q]

4. 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]

5. 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]

6. 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]

7. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays