ID: ALA2269522

Max Phase: Preclinical

Molecular Formula: C18H12F5N3O2

Molecular Weight: 397.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(NC(=O)c2ccc(F)cc2F)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C18H12F5N3O2/c1-26-9-15(24-16(27)13-6-5-11(19)8-14(13)20)17(25-26)28-12-4-2-3-10(7-12)18(21,22)23/h2-9H,1H3,(H,24,27)

Standard InChI Key:  XRDMPGVTZCUKQL-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: 397.30

Molecular Weight (Monoisotopic): 397.0850

AlogP: 4.76

#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: 12.93

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -2.17

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