ID: ALA2269520

Max Phase: Preclinical

Molecular Formula: C18H14F3N3O2

Molecular Weight: 361.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(NC(=O)c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C18H14F3N3O2/c1-24-11-15(22-16(25)12-6-3-2-4-7-12)17(23-24)26-14-9-5-8-13(10-14)18(19,20)21/h2-11H,1H3,(H,22,25)

Standard InChI Key:  OVEUJXHGXKBBJF-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: 361.32

Molecular Weight (Monoisotopic): 361.1038

AlogP: 4.48

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.80

References

1. Ohno R, Watanabe A, Nagaoka M, Ueda T, Sakurai H, Hori M, Hirai K.  (2004)  Synthesis and Herbicidal Activity of New 1-Alkyl-3-aryloxypyrazole-4-carboxamide Derivatives,  29  (2): [10.1584/jpestics.29.96]

Source

Source(1):

• Scientific Literature