5-Methyl-3-(4-methly phenyl)-5-phenyl-1,4,2-dioxazole

ID: ALA1096588

PubChem CID: 46193627

Max Phase: Preclinical

Molecular Formula: C16H15NO2

Molecular Weight: 253.30

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H15NO2/c1-12-8-10-13(11-9-12)15-17-19-16(2,18-15)14-6-4-3-5-7-14/h3-11H,1-2H3

Standard InChI Key:  AAMNBWCFPCTTET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   18.6850  -12.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9319  -13.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3795  -12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7915  -11.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6004  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4240  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8399  -11.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6636  -11.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0796  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6636  -12.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8399  -12.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5501  -12.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1585  -13.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3289  -13.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8995  -12.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956  -11.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1204  -11.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0745  -12.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6850  -11.2369    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
  5 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096588

   5-Methyl-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: 253.30

Molecular Weight (Monoisotopic): 253.1103

AlogP: 3.58

#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: 1.46

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.14

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