1-(methylsulfonyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)imidazolidin-2-one

ID: ALA5203485

PubChem CID: 168293043

Max Phase: Preclinical

Molecular Formula: C12H12N4O4S

Molecular Weight: 308.32

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCN(c2nnc(-c3ccccc3)o2)C1=O

Standard InChI:  InChI=1S/C12H12N4O4S/c1-21(18,19)16-8-7-15(12(16)17)11-14-13-10(20-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

Standard InChI Key:  SJRISFYIHGZOGI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.6672   -0.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    0.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -0.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.1159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -0.0976    0.0000 O   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  2  0
  5  1  1  0
  6  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 11  2  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 11 16  1  0
 16 15  2  0
  7 17  2  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5203485

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.32

Molecular Weight (Monoisotopic): 308.0579

AlogP: 0.94

#Rotatable Bonds: 3

Polar Surface Area: 96.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.03

CX LogD: -0.03

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -1.53

References

1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK..  (2022)  Seeking heterocyclic scaffolds as antivirals against dengue virus.,  240  [PMID:35816877] [10.1016/j.ejmech.2022.114576]

Source

Source(1):

• Scientific Literature