5-(4-Methoxy-phenyl)-3-(4-methyl phenyl)-1,4,2-dioxazole

ID: ALA1095592

PubChem CID: 46193626

Max Phase: Preclinical

Molecular Formula: C16H15NO3

Molecular Weight: 269.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2ON=C(c3ccc(C)cc3)O2)cc1

Standard InChI:  InChI=1S/C16H15NO3/c1-11-3-5-12(6-4-11)15-17-20-16(19-15)13-7-9-14(18-2)10-8-13/h3-10,16H,1-2H3

Standard InChI Key:  CDWYLFCOSYQRMQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.0329  -13.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483  -13.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483  -12.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0329  -12.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177  -12.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394  -12.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213  -12.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076  -12.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173  -11.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320  -10.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449  -11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036  -10.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427  -12.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552  -12.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5802  -12.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927  -12.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5802  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177  -12.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2302  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  9 12  1  0
  3  6  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 16 19  1  0
  5 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1095592

   5-(4-Methoxyphenyl)-3-(4-methylphenyl)-1,4,2-dioxazole

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: 269.30

Molecular Weight (Monoisotopic): 269.1052

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 40.05

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.25

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.32

References

1. Irfan I, Sawangjaroen N, Bhat AR, Azam A..  (2010)  New dioxazole derivatives: Synthesis and effects on the growth of Entamoeba histolytica and Giardia intestinalis.,  45  (4): [PMID:20122767] [10.1016/j.ejmech.2009.12.051]

Source

Source(1):

• Scientific Literature