ID: ALA2287912

Max Phase: Preclinical

Molecular Formula: C18H21F3N2O3

Molecular Weight: 370.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCN(C(=O)COc1onc(C(F)(F)F)c1C)c1ccccc1

Standard InChI:  InChI=1S/C18H21F3N2O3/c1-3-4-8-11-23(14-9-6-5-7-10-14)15(24)12-25-17-13(2)16(22-26-17)18(19,20)21/h5-7,9-10H,3-4,8,11-12H2,1-2H3

Standard InChI Key:  VNAWKRDSKXJHSZ-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: 370.37

Molecular Weight (Monoisotopic): 370.1504

AlogP: 4.60

#Rotatable Bonds: 8

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: 4.59

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.42

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