ID: ALA2269764

Max Phase: Preclinical

Molecular Formula: C19H14F5N3O2

Molecular Weight: 411.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C19H14F5N3O2/c1-2-27-10-14(17(28)25-16-7-6-12(20)9-15(16)21)18(26-27)29-13-5-3-4-11(8-13)19(22,23)24/h3-10H,2H2,1H3,(H,25,28)

Standard InChI Key:  SFSRIZBRMJGRRP-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: 411.33

Molecular Weight (Monoisotopic): 411.1006

AlogP: 5.24

#Rotatable Bonds: 5

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.84

CX Basic pKa:

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -2.26

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