ID: ALA68000

Max Phase: Preclinical

Molecular Formula: C23H22ClF3O2

Molecular Weight: 422.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1

Standard InChI:  InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-

Standard InChI Key:  OMFRMAHOUUJSGP-UNOMPAQXSA-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: 422.87

Molecular Weight (Monoisotopic): 422.1260

AlogP: 6.66

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.59

CX LogD: 6.59

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 0.13

References

1. Crouse GD, McGowan MJ, Boisvenue RJ..  (1989)  Polyfluoro 1,3-diketones as systemic insecticides.,  32  (9): [PMID:2769686] [10.1021/jm00129a021]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays