(E/Z)-(2-((2-bromophenoxy)methyl)phenyl)(isoxazol-3-yl)methanone O-methyl oxime

ID: ALA2269460

Chembl Id: CHEMBL2269460

PubChem CID: 122177238

Max Phase: Preclinical

Molecular Formula: C18H15BrN2O3

Molecular Weight: 387.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CON=C(c1ccon1)c1ccccc1COc1ccccc1Br

Standard InChI:  InChI=1S/C18H15BrN2O3/c1-22-21-18(16-10-11-24-20-16)14-7-3-2-6-13(14)12-23-17-9-5-4-8-15(17)19/h2-11H,12H2,1H3

Standard InChI Key:  BYXVUZCTNMBVBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269460

   ---

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: 387.23

Molecular Weight (Monoisotopic): 386.0266

AlogP: 4.41

#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: ┄

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: -1.13

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