ID: ALA2269763

Max Phase: Preclinical

Molecular Formula: C17H11F5N4O2

Molecular Weight: 398.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc2cc(C(F)(F)F)ccn2)n1

Standard InChI:  InChI=1S/C17H11F5N4O2/c1-26-8-11(15(27)24-13-3-2-10(18)7-12(13)19)16(25-26)28-14-6-9(4-5-23-14)17(20,21)22/h2-8H,1H3,(H,24,27)

Standard InChI Key:  GZEFOVFMIAUIRM-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: 398.29

Molecular Weight (Monoisotopic): 398.0802

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.83

CX Basic pKa: 1.29

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -2.22

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