1-Dodecyl-2-methyl-1H-benzo[d]imidazole

ID: ALA4875796

PubChem CID: 407888

Max Phase: Preclinical

Molecular Formula: C20H32N2

Molecular Weight: 300.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCn1c(C)nc2ccccc21

Standard InChI:  InChI=1S/C20H32N2/c1-3-4-5-6-7-8-9-10-11-14-17-22-18(2)21-19-15-12-13-16-20(19)22/h12-13,15-16H,3-11,14,17H2,1-2H3

Standard InChI Key:  QNJSLGVACNYYIX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.8787   -9.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7961  -10.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5431  -10.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0962   -9.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6835   -9.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8969  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1486  -10.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5997  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0862  -10.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3763  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665  -10.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2467  -10.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228  -10.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072  -10.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6973  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833  -10.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  3  9  2  0
  4  6  2  0
  1 10  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875796

   1-Dodecyl-2-methylbenzimidazole

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: 300.49

Molecular Weight (Monoisotopic): 300.2565

AlogP: 6.27

#Rotatable Bonds: 11

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.93

CX LogP: 6.49

CX LogD: 6.47

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -1.07

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