SID4264474

ID: ALA1487784

Cas Number: 22926-71-2

PubChem CID: 763852

Max Phase: Preclinical

Molecular Formula: C13H9N3O

Molecular Weight: 223.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc(-c3ccncc3)no2)cc1

Standard InChI:  InChI=1S/C13H9N3O/c1-2-4-11(5-3-1)13-15-12(16-17-13)10-6-8-14-9-7-10/h1-9H

Standard InChI Key:  KVLYQZJFVKRLHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -0.5159    1.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.5626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    0.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -1.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    4.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1  6  1  0
  2  5  1  0
  2  6  2  0
  3  5  2  0
  4 13  2  0
  4 14  1  0
  5  7  1  0
  6  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 16  2  0
 15 17  2  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1487784

   4-(5-Phenyl-1,2,4-oxadiazol-3-yl)pyridine

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: 223.24

Molecular Weight (Monoisotopic): 223.0746

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 51.81

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.66

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Zhang YY,Zhang QQ,Zhang J,Song JL,Li JC,Han K,Huang JT,Jiang CS,Zhang H.  (2020)  Synthesis and evaluation of 1,2,4-oxadiazole derivatives as potential anti-inflammatory agents by inhibiting NF-κB signaling pathway in LPS-stimulated RAW 264.7 cells.,  30  (17.0): [PMID:32738985] [10.1016/j.bmcl.2020.127373]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays