2-Methyl-1-octyl-1H-benzo[d]imidazole

ID: ALA4856513

PubChem CID: 3810797

Max Phase: Preclinical

Molecular Formula: C16H24N2

Molecular Weight: 244.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCn1c(C)nc2ccccc21

Standard InChI:  InChI=1S/C16H24N2/c1-3-4-5-6-7-10-13-18-14(2)17-15-11-8-9-12-16(15)18/h8-9,11-12H,3-7,10,13H2,1-2H3

Standard InChI Key:  GDYXYOQEKMAOEN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   38.8151   -9.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8139  -10.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5307  -10.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5330   -9.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2579   -9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2550  -10.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0429  -10.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5328   -9.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0476   -9.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3569   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2950  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0987  -11.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3504  -12.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1567  -12.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4085  -13.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2148  -13.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4665  -14.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2727  -14.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  4  1  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856513

   2-Methyl-1-octylbenzimidazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.38

Molecular Weight (Monoisotopic): 244.1939

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.93

CX LogP: 4.71

CX LogD: 4.69

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -1.30

References

1. Fridianto KT, Li M, Hards K, Negatu DA, Cook GM, Dick T, Lam Y, Go ML..  (2021)  Functionalized Dioxonaphthoimidazoliums: A Redox Cycling Chemotype with Potent Bactericidal Activities against Mycobacterium tuberculosis.,  64  (21.0): [PMID:34706190] [10.1021/acs.jmedchem.1c01383]

Source

Source(1):

• Scientific Literature