(E/Z)-soxazol-3-yl(2-((2,3,5-trimethylphenoxy)methyl)phenyl)methanone O-methyl oxime

ID: ALA2269446

PubChem CID: 122177226

Max Phase: Preclinical

Molecular Formula: C21H22N2O3

Molecular Weight: 350.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CON=C(c1ccon1)c1ccccc1COc1cc(C)cc(C)c1C

Standard InChI:  InChI=1S/C21H22N2O3/c1-14-11-15(2)16(3)20(12-14)25-13-17-7-5-6-8-18(17)21(23-24-4)19-9-10-26-22-19/h5-12H,13H2,1-4H3

Standard InChI Key:  NTTJNFZXIQREIL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   39.1063  -24.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1052  -25.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8200  -25.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5364  -25.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5336  -24.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8183  -24.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2465  -24.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9625  -24.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2434  -23.2141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9563  -22.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9532  -21.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0510  -25.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8586  -25.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2684  -24.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7140  -24.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8157  -23.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1001  -22.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3868  -23.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6750  -22.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9623  -23.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9643  -24.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6850  -24.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3947  -24.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6740  -21.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2467  -22.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6903  -25.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  8  1  0
  6 16  1  0
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 17 18  1  0
 18 19  2  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 19 24  1  0
 20 25  1  0
 22 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269446

   ---

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: 350.42

Molecular Weight (Monoisotopic): 350.1630

AlogP: 4.58

#Rotatable Bonds: 6

Polar Surface Area: 56.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.61

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.11

References

1. KAI H, ICHIBA T, TOMIDA M, MASUKO M.  (1999)  Synthesis and Fungicidal Activities of 3-(-Alkoxyiminobenzyl)isoxazole Derivatives,  24  (2): [10.1584/jpestics.24.149]

Source

Source(1):

• Scientific Literature