ID: ALA2271341

Max Phase: Preclinical

Molecular Formula: C21H18F7IN2O2

Molecular Weight: 590.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H18F7IN2O2/c1-10(2)30-18(33)16-13(5-4-6-14(16)29)17(32)31-15-8-7-12(9-11(15)3)19(22,20(23,24)25)21(26,27)28/h4-10H,1-3H3,(H,30,33)(H,31,32)

Standard InChI Key:  LCKSCZRIDVECQD-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: 590.28

Molecular Weight (Monoisotopic): 590.0301

AlogP: 6.28

#Rotatable Bonds: 5

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.79

CX Basic pKa:

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.22

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