ID: ALA2269781

Max Phase: Preclinical

Molecular Formula: C20H18F3N3O2

Molecular Weight: 389.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1)c1ccccc1

Standard InChI:  InChI=1S/C20H18F3N3O2/c1-13(14-7-4-3-5-8-14)24-18(27)17-12-26(2)25-19(17)28-16-10-6-9-15(11-16)20(21,22)23/h3-13H,1-2H3,(H,24,27)

Standard InChI Key:  XDDLTNVZGZPIOQ-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: 389.38

Molecular Weight (Monoisotopic): 389.1351

AlogP: 4.72

#Rotatable Bonds: 5

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: 12.18

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.80

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