ID: ALA2269775

Max Phase: Preclinical

Molecular Formula: C18H12ClF4N3O2

Molecular Weight: 413.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2ccc(Cl)cc2F)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C18H12ClF4N3O2/c1-26-9-13(16(27)24-15-6-5-11(19)8-14(15)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:  XKAYMIGVASKDIH-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: 413.76

Molecular Weight (Monoisotopic): 413.0554

AlogP: 5.28

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.90

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -2.35

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