ID: ALA2271343

Max Phase: Preclinical

Molecular Formula: C19H18F3IN2O3

Molecular Weight: 506.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(OC(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C

Standard InChI:  InChI=1S/C19H18F3IN2O3/c1-10(2)24-18(27)16-13(5-4-6-14(16)23)17(26)25-15-8-7-12(9-11(15)3)28-19(20,21)22/h4-10H,1-3H3,(H,24,27)(H,25,26)

Standard InChI Key:  VTFNFFILEKBQLG-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: 506.26

Molecular Weight (Monoisotopic): 506.0314

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.78

CX Basic pKa:

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.52

References

1. Masaki T, Yasokawa N, Fujioka S, Motoba K, Tohnishi M, Hirooka T.  (2009)  Quantitative relationship between insecticidal activity and Ca2+ pump stimulation by flubendiamide and its related compounds,  34  (1): [10.1584/jpestics.G08-29]

2. Tohnishi M, Nakao H, Furuya T, Seo A, Kodama H, Tsubata K, Fujioka S, Kodama H, Hirooka T, Nishimatsu T.  (2005)  Flubendiamide, a Novel Insecticide Highly Active against Lepidopterous Insect Pests,  30  (4): [10.1584/jpestics.30.354]

Source

Source(1):

• Scientific Literature