5-Chloromethyl-3-(2-methoxy-phenyl)-isoxazole

ID: ALA86296

PubChem CID: 19623219

Max Phase: Preclinical

Molecular Formula: C11H10ClNO2

Molecular Weight: 223.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(CCl)on1

Standard InChI:  InChI=1S/C11H10ClNO2/c1-14-11-5-3-2-4-9(11)10-6-8(7-12)15-13-10/h2-6H,7H2,1H3

Standard InChI Key:  SFVUMAUIGYTCFT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.6542    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    2.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    1.3458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  1  1  0
  7  6  1  0
  8  5  1  0
  9  7  1  0
 10  8  1  0
 11  6  2  0
 12  7  2  0
 13  9  1  0
 14 11  1  0
 15 14  2  0
  4  5  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA86296

   5-(Chloromethyl)-3-(2-methoxyphenyl)isoxazole

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

Calculated Properties

Molecular Weight: 223.66

Molecular Weight (Monoisotopic): 223.0400

AlogP: 3.09

#Rotatable Bonds: 3

Polar Surface Area: 35.26

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -1.17

References

1. Sammelson RE, Ma T, Galietta LJ, Verkman AS, Kurth MJ..  (2003)  3-(2-Benzyloxyphenyl)isoxazoles and isoxazolines: synthesis and evaluation as CFTR activators.,  13  (15): [PMID:12852954] [10.1016/s0960-894x(03)00482-7]

Source

Source(1):

• Scientific Literature