ID: ALA2269521

Max Phase: Preclinical

Molecular Formula: C18H13F4N3O2

Molecular Weight: 379.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(NC(=O)c2ccc(F)cc2)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C18H13F4N3O2/c1-25-10-15(23-16(26)11-5-7-13(19)8-6-11)17(24-25)27-14-4-2-3-12(9-14)18(20,21)22/h2-10H,1H3,(H,23,26)

Standard InChI Key:  HQARNMSMROTZHB-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: 379.31

Molecular Weight (Monoisotopic): 379.0944

AlogP: 4.62

#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: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.99

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