ID: ALA2269762

Max Phase: Preclinical

Molecular Formula: C19H14F5N3O2S

Molecular Weight: 443.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(Oc2nn(C)cc2C(=O)Nc2ccc(F)cc2F)cc1C(F)(F)F

Standard InChI:  InChI=1S/C19H14F5N3O2S/c1-27-9-12(17(28)25-15-5-3-10(20)7-14(15)21)18(26-27)29-11-4-6-16(30-2)13(8-11)19(22,23)24/h3-9H,1-2H3,(H,25,28)

Standard InChI Key:  NDESCHQDOGKDMG-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: 443.40

Molecular Weight (Monoisotopic): 443.0727

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.86

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -2.11

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