ID: ALA2287925

Max Phase: Preclinical

Molecular Formula: C14H12BrF3N2O3

Molecular Weight: 393.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1Br

Standard InChI:  InChI=1S/C14H12BrF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-6-4-3-5-9(10)15/h3-6H,7H2,1-2H3

Standard InChI Key:  QPEMMTPTJBRCDM-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: 393.16

Molecular Weight (Monoisotopic): 391.9983

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.48

References

1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A.  (1998)  Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives,  23  (3): [10.1584/jpestics.23.255]

Source

Source(1):

• Scientific Literature