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

ID: ALA1098913

PubChem CID: 46193624

Max Phase: Preclinical

Molecular Formula: C15H13NO2

Molecular Weight: 239.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=NOC(c3ccccc3)O2)cc1

Standard InChI:  InChI=1S/C15H13NO2/c1-11-7-9-12(10-8-11)14-16-18-15(17-14)13-5-3-2-4-6-13/h2-10,15H,1H3

Standard InChI Key:  VHFURVMNGNYNPP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   18.0227   -8.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2154   -8.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1308   -7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8868   -6.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380   -7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   -7.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5939   -6.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4133   -6.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8964   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5641   -7.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7405   -8.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175   -6.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6999   -7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9866   -6.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9866   -5.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6999   -5.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175   -5.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2731   -5.5489    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
  5  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 15 18  1  0
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098913

   3-(4-Methylphenyl)-5-phenyl-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: 239.27

Molecular Weight (Monoisotopic): 239.0946

AlogP: 3.40

#Rotatable Bonds: 2

Polar Surface Area: 30.82

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.45

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -0.37

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