ID: ALA2269766

Max Phase: Preclinical

Molecular Formula: C17H18F3N3O3

Molecular Weight: 369.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C(=O)NCC2CCCO2)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C17H18F3N3O3/c1-23-10-14(15(24)21-9-13-6-3-7-25-13)16(22-23)26-12-5-2-4-11(8-12)17(18,19)20/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,21,24)

Standard InChI Key:  MZXQHGBRVXLHGS-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: 369.34

Molecular Weight (Monoisotopic): 369.1300

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.05

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -1.78

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