2-[4-(4-bromophenyl)-1H-imidazol-2-yl]pyridine

ID: ALA4870319

Cas Number: 1211593-39-3

PubChem CID: 46942166

Max Phase: Preclinical

Molecular Formula: C14H10BrN3

Molecular Weight: 300.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc(-c2c[nH]c(-c3ccccn3)n2)cc1

Standard InChI:  InChI=1S/C14H10BrN3/c15-11-6-4-10(5-7-11)13-9-17-14(18-13)12-3-1-2-8-16-12/h1-9H,(H,17,18)

Standard InChI Key:  CTYOHWMPZFAPEK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.8236   -5.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -5.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9064   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -4.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877   -4.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -5.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883   -4.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3011   -5.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0862   -5.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2595   -4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   -3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591   -3.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -3.9494    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 12  1  0
  9 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870319

   2-(4-(4-bromophenyl)-1H-imidazol-2-yl)pyridine

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: 300.16

Molecular Weight (Monoisotopic): 299.0058

AlogP: 3.90

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.95

CX Basic pKa: 2.37

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -1.19

References

1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

2. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2020)  The role of imidazole and benzimidazole heterocycles in Chagas disease: A review.,  206  [PMID:32818869] [10.1016/j.ejmech.2020.112692]

Source

Source(1):

• Scientific Literature