SID57288064

ID: ALA1722282

PubChem CID: 16352995

Max Phase: Preclinical

Molecular Formula: C17H14N2O3

Molecular Weight: 294.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=O)c1cc(-c2ccccc2)on1

Standard InChI:  InChI=1S/C17H14N2O3/c1-21-15-10-6-5-9-13(15)18-17(20)14-11-16(22-19-14)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,20)

Standard InChI Key:  GSTIPRHVHSIDEH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.5078   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -3.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -2.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -4.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  7  1  0
  2  8  2  0
  3 12  1  0
  3 22  1  0
  4  6  2  0
  5  8  1  0
  5 11  1  0
  6  8  1  0
  6  9  1  0
  7  9  2  0
  7 10  1  0
 10 13  2  0
 10 14  1  0
 11 12  1  0
 11 15  2  0
 12 16  2  0
 13 19  1  0
 14 20  2  0
 15 17  1  0
 16 18  1  0
 17 18  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1722282

   N-(2-methoxyphenyl)-5-phenyl-1,2-oxazole-3-carboxamide

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: 294.31

Molecular Weight (Monoisotopic): 294.1004

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 64.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.46

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

2. Zhou, Haibin and 18 more authors.  2019-12-26  Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein.  [PMID:31747516]

Source

Source(1):

• PubChem BioAssays