1-[1-Methyl-1-(1-methyl-2-nitro-1H-imidazol-5-yl)-ethyl]pyridinium Methanesulfonate

ID: ALA3275478

PubChem CID: 90679053

Max Phase: Preclinical

Molecular Formula: C13H18N4O5S

Molecular Weight: 247.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)[O-].Cn1c(C(C)(C)[n+]2ccccc2)cnc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C12H15N4O2.CH4O3S/c1-12(2,15-7-5-4-6-8-15)10-9-13-11(14(10)3)16(17)18;1-5(2,3)4/h4-9H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1

Standard InChI Key:  LMFDTNCOVWKDBJ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.4987   -7.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -8.1513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198   -7.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -8.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -8.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160   -9.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -8.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384   -8.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1894   -9.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818  -10.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9979   -8.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874   -9.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2322   -9.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543  -10.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096   -8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137   -9.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884   -9.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5781   -9.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158   -7.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275   -7.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212   -7.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963   -8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  2  5  1  0
 17  6  1  0
 16 17  1  0
 14 18  2  0
 12  9  1  0
 17  8  2  0
 12 11  1  0
 16 13  1  0
 12  7  1  0
 16 10  2  0
 10 14  1  0
 18 13  1  0
 18 12  1  0
 13 15  1  0
  7 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
M  CHG  4   5  -1   6  -1   7   1  17   1
M  END

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: 247.28

Molecular Weight (Monoisotopic): 247.1190

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 64.84

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -0.62

References

1. Cavalleri B, Volpe G, Arioli V, Pizzocheri F, Diena A..  (1978)  Synthesis and biological activity of new 2-nitroimidazole derivatives.,  21  (8): [PMID:211235] [10.1021/jm00206a012]

Source

Source(1):

• Scientific Literature