(E/Z)-soxazol-3-yl(2-(o-tolyloxymethyl)phenyl)methanone O-methyl oxime

ID: ALA2269455

PubChem CID: 122177233

Max Phase: Preclinical

Molecular Formula: C19H18N2O3

Molecular Weight: 322.36

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CON=C(c1ccon1)c1ccccc1COc1ccccc1C

Standard InChI:  InChI=1S/C19H18N2O3/c1-14-7-3-6-10-18(14)23-13-15-8-4-5-9-16(15)19(21-22-2)17-11-12-24-20-17/h3-12H,13H2,1-2H3

Standard InChI Key:  PIUAYUPRFFXKLO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.9722   -9.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6871  -10.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4006   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6852   -8.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1136   -8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8295   -9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1104   -7.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8234   -7.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8202   -6.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9181   -9.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7256  -10.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1355   -9.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5810   -8.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6828   -7.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9671   -7.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2539   -7.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5420   -7.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8292   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8313   -8.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5520   -9.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2618   -8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5410   -6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 24  1  0
M  END

Alternative Forms

  1. Parent:

    ALA2269455

    ---

Associated Targets(non-human)

Oculimacula yallundae (312 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Blumeria graminis f. sp. tritici (444 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Golovinomyces cichoracearum (48 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 322.36Molecular Weight (Monoisotopic): 322.1317AlogP: 3.96#Rotatable Bonds: 6
Polar Surface Area: 56.85Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.44CX LogP: 4.65CX LogD: 4.65
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.51Np Likeness Score: -1.16

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