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

ID: ALA5186110

PubChem CID: 168282649

Max Phase: Preclinical

Molecular Formula: C12H11BrN4O4S

Molecular Weight: 387.22

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCN(c2nnc(-c3ccc(Br)cc3)o2)C1=O

Standard InChI:  InChI=1S/C12H11BrN4O4S/c1-22(19,20)17-7-6-16(12(17)18)11-15-14-10(21-11)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3

Standard InChI Key:  ZSZXSGDQPQQBSU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.2686   -0.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -0.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -0.8066    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.1159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -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
 14 17  1  0
  7 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5186110

   ---

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: 387.22

Molecular Weight (Monoisotopic): 385.9684

AlogP: 1.70

#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: 0.74

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.56

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