ID: ALA2251411

Max Phase: Preclinical

Molecular Formula: C20H9Cl3F5N3O3

Molecular Weight: 540.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1

Standard InChI:  InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)

Standard InChI Key:  UISUNVFOGSJSKD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 540.66

Molecular Weight (Monoisotopic): 538.9630

AlogP: 7.09

#Rotatable Bonds: 4

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.05

CX Basic pKa: 0.12

CX LogP: 6.57

CX LogD: 6.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.76

References

1. Sun R, Lü M, Chen L, Li Q, Song H, Bi F, Huang R, Wang Q..  (2008)  Design, synthesis, bioactivity, and structure-activity relationship (SAR) studies of novel benzoylphenylureas containing oxime ether group.,  56  (23): [PMID:18991456] [10.1021/jf801901h]

2. 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]

3. 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]

4. KOYANAGI T, MORITA M, FUJII Y.  (1998)  Synthesis and Insecticidal Activity of Alkylated N-Benzoyl-N-Phenylureas and Their Toxicity to Aquatic Invertebrate,  23  (3): [10.1584/jpestics.23.250]

5. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays