ID: ALA206707

Max Phase: Preclinical

Molecular Formula: C15H12Cl2F4N2O

Molecular Weight: 383.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1(C)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1F

Standard InChI:  InChI=1S/C15H12Cl2F4N2O/c1-14(24-2)8-6-23(22-11(8)5-12(14)18)13-9(16)3-7(4-10(13)17)15(19,20)21/h3-4,6,12H,5H2,1-2H3

Standard InChI Key:  DVYAAFOTYKFVJB-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: 383.17

Molecular Weight (Monoisotopic): 382.0263

AlogP: 4.95

#Rotatable Bonds: 2

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.59

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -0.43

References

1. Meegalla SK, Doller D, Liu R, Sha D, Lee Y, Soll RM, Wisnewski N, Silver GM, Dhanoa D..  (2006)  Synthesis and insecticidal activity of fluorinated 2-(2,6-dichloro-4-trifluoromethylphenyl)-2,4,5,6-tetrahydrocyclopentapyrazoles.,  16  (6): [PMID:16386419] [10.1016/j.bmcl.2005.12.012]

Source

Source(1):

• Scientific Literature