ID: ALA2289642

Max Phase: Preclinical

Molecular Formula: C19H17F3N2O3

Molecular Weight: 378.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(c1cc(C)no1)c1ccccc1COc1ccc(C(F)(F)F)cn1

Standard InChI:  InChI=1S/C19H17F3N2O3/c1-12-9-16(27-24-12)18(25-2)15-6-4-3-5-13(15)11-26-17-8-7-14(10-23-17)19(20,21)22/h3-10,18H,11H2,1-2H3

Standard InChI Key:  BLBQNSIYCHEUOJ-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: 378.35

Molecular Weight (Monoisotopic): 378.1191

AlogP: 4.71

#Rotatable Bonds: 6

Polar Surface Area: 57.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.72

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.56

References

1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source

Source(1):

• Scientific Literature