ID: ALA2271765

Max Phase: Preclinical

Molecular Formula: C24H16F6N4O2

Molecular Weight: 506.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(C/C(=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+

Standard InChI Key:  MIFOMMKAVSCNKQ-QNKGDIEWSA-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: 506.41

Molecular Weight (Monoisotopic): 506.1177

AlogP: 6.24

#Rotatable Bonds: 6

Polar Surface Area: 86.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.17

CX Basic pKa:

CX LogP: 6.86

CX LogD: 6.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.57

References

1. Gradish AE, Scott-Dupree CD, Shipp L, Harris CR, Ferguson G..  (2011)  Effect of reduced risk pesticides on greenhouse vegetable arthropod biological control agents.,  67  (1): [PMID:21162147] [10.1002/ps.2036]

2. 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]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays