SID26757235

ID: ALA1891512

Chembl Id: CHEMBL1891512

Max Phase: Preclinical

Molecular Formula: C16H23N3OS

Molecular Weight: 305.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C

Standard InChI:  InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-

Standard InChI Key:  PRLVTUNWOQKEAI-VKAVYKQESA-N

Alternative Forms

1. Parent:

   

   ALA1891512

   BUPROFEZIN

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

Calculated Properties

Molecular Weight: 305.45

Molecular Weight (Monoisotopic): 305.1562

AlogP: 4.18

#Rotatable Bonds: 2

Polar Surface Area: 35.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Wang HY, Yang Y, Su JY, Shen JL, Gao CF, Zhu YC..  (2008)  Assessment of the impact of insecticides on Anagrus nilaparvatae (Pang et Wang) (Hymenoptera: Mymanidae), an egg parasitoid of the rice planthopper, Nilaparvata lugens (Hemiptera: Delphacidae),  27  (3): [10.1016/j.cropro.2007.08.004]

4. Sohrabi F, Shishehbor P, Saber M, Mosaddegh MS..  (2011)  Lethal and sublethal effects of buprofezin and imidacloprid on Bemisia tabaci (Hemiptera: Aleyrodidae),  30  (9): [10.1016/j.cropro.2011.05.004]

5. Sohrabi Fariba, Shishehbor Parviz, Saber Moosa, Mosaddegh MohammadSaid..  (2012)  Lethal and sublethal effects of buprofezin and imidacloprid on the whitefly parasitoid Encarsia inaron (Hymenoptera: Aphelinidae),  32  [10.1016/j.cropro.2011.10.005]

6. Basit M, Saleem MA, Shafqat S, Sayyed AH..  (2012)  Cross resistance, genetic analysis and stability of resistance to buprofezin in cotton whitefly, Bemisia tabaci (Homoptera: Aleyrodidae),  40  [10.1016/j.cropro.2012.03.024]

7. Yokoyama A, Ohtsu K, Iwafune T, Nagai T, Ishihara S, Kobara Y, Horio T, Endo S.  (2009)  A useful new insecticide bioassay using first-instar larvae of a net-spinning caddisfly, Cheumatopsyche brevilineata (Trichoptera: Hydropsychidae),  34  (1): [10.1584/jpestics.G08-26]

8. KANAOKA A, YAMAGUCHI R, KONNO T.  (1996)  Effect of Buprofezin on Oviposition of Brown Planthopper, Nilaparvata lugens, at Sub-lethal Dose,  21  (2): [10.1584/jpestics.21.153]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays