5-methyl-1-(2-methylsulfonyloxyethyl)-2-nitro-1H-imidazole

ID: ALA3247272

Cas Number: 62144-01-8

PubChem CID: 3046485

Max Phase: Preclinical

Molecular Formula: C7H11N3O5S

Molecular Weight: 249.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc([N+](=O)[O-])n1CCOS(C)(=O)=O

Standard InChI:  InChI=1S/C7H11N3O5S/c1-6-5-8-7(10(11)12)9(6)3-4-15-16(2,13)14/h5H,3-4H2,1-2H3

Standard InChI Key:  XHMLVNPDPRCCME-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   10.1293   -8.0083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -8.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -8.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0313   -4.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5828   -6.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954   -5.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6946   -4.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2759   -5.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0675   -5.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2285   -6.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1431   -5.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8623   -6.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8499   -7.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -7.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  9  5  2  0
 10  8  2  0
  4  7  1  0
 12  4  2  0
  7  9  1  0
  5 12  1  0
  7  6  1  0
  9 10  1  0
 10 11  1  0
  4 13  1  0
  6 14  1  0
 14 15  1  0
 15  1  1  0
  1 16  1  0
M  CHG  2  10   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3247272

   1H-Imidazole, 5-methyl-1-(2-methylsulfonyloxyethyl)-2-nitro-

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: 249.25

Molecular Weight (Monoisotopic): 249.0419

AlogP: 0.08

#Rotatable Bonds: 5

Polar Surface Area: 104.33

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.83

CX LogP: 0.15

CX LogD: 0.15

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.42

Np Likeness Score: -1.16

References

1. Cavalleri B, Volpe G, Arioli V..  (1977)  Synthesis and biological activity of some vinyl-substituted 2-nitroimidazoles.,  20  (5): [PMID:16132] [10.1021/jm00215a007]

Source

Source(1):

• Scientific Literature