1-(Methyl)-2-(methyl)-3-((1H-benzo[d]imidazol-2-yl)methyl)imidazolium chloride

ID: ALA3758838

PubChem CID: 127027684

Max Phase: Preclinical

Molecular Formula: C13H15ClN4

Molecular Weight: 227.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n(C)cc[n+]1Cc1nc2ccccc2[nH]1.[Cl-]

Standard InChI:  InChI=1S/C13H15N4.ClH/c1-10-16(2)7-8-17(10)9-13-14-11-5-3-4-6-12(11)15-13;/h3-8H,9H2,1-2H3,(H,14,15);1H/q+1;/p-1

Standard InChI Key:  AKZZKMBWSUZDCM-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.4514    1.0982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 16  2  0
 11 13  2  0
  7  8  1  0
  3  7  1  0
  6 17  1  0
  2 18  1  0
M  CHG  2   1  -1   3   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: 227.29

Molecular Weight (Monoisotopic): 227.1291

AlogP: 1.55

#Rotatable Bonds: 2

Polar Surface Area: 37.49

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: 3.95

CX LogP: -2.75

CX LogD: -2.75

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: -0.90

References

1. Karataş MO, Uslu H, Alıcı B, Gökçe B, Gencer N, Arslan O, Arslan NB, Özdemir N..  (2016)  Functionalized imidazolium and benzimidazolium salts as paraoxonase 1 inhibitors: Synthesis, characterization and molecular docking studies.,  24  (6): [PMID:26879855] [10.1016/j.bmc.2016.02.012]

Source

Source(1):

• Scientific Literature