ID: ALA203278

Max Phase: Preclinical

Molecular Formula: C14H9Cl2F5N2O

Molecular Weight: 387.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1(F)F

Standard InChI:  InChI=1S/C14H9Cl2F5N2O/c1-12(24)7-5-23(22-10(7)4-13(12,17)18)11-8(15)2-6(3-9(11)16)14(19,20)21/h2-3,5,24H,4H2,1H3

Standard InChI Key:  UEXNMZMHXMVREM-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: 387.13

Molecular Weight (Monoisotopic): 386.0012

AlogP: 4.60

#Rotatable Bonds: 1

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.55

CX Basic pKa: 1.28

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.52

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