SID26727647

ID: ALA1598404

PubChem CID: 2731143

Max Phase: Preclinical

Molecular Formula: C12H14N2O4

Molecular Weight: 250.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2noc(C)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C12H14N2O4/c1-7-13-12(14-18-7)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,1-4H3

Standard InChI Key:  FYJLFBNDWNPQQB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.7460    2.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    2.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    1.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 14  1  0
  2  8  1  0
  2 16  1  0
  3 10  1  0
  3 17  1  0
  4 11  1  0
  4 18  1  0
  5  9  1  0
  5 14  2  0
  6  9  2  0
  7  9  1  0
  7 12  2  0
  7 13  1  0
  8 10  2  0
  8 11  1  0
 10 12  1  0
 11 13  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1598404

   5-Methyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

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: 250.25

Molecular Weight (Monoisotopic): 250.0954

AlogP: 2.07

#Rotatable Bonds: 4

Polar Surface Area: 66.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -0.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays