2-((1H-imidazol-1-yl)methyl)-1-(4-bromobenzyl)-1H-benzo[d]imidazole

ID: ALA4474542

PubChem CID: 155537211

Max Phase: Preclinical

Molecular Formula: C18H15BrN4

Molecular Weight: 367.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc(Cn2c(Cn3ccnc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C18H15BrN4/c19-15-7-5-14(6-8-15)11-23-17-4-2-1-3-16(17)21-18(23)12-22-10-9-20-13-22/h1-10,13H,11-12H2

Standard InChI Key:  JPWVWOAGUCXZLR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7420  -16.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408  -17.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489  -17.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471  -16.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557  -16.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605  -17.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405  -17.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179  -16.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328  -16.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351  -16.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395  -16.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4515  -16.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167  -15.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065  -14.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026  -15.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976  -18.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543  -19.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556  -18.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126  -19.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695  -20.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745  -20.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140  -19.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270  -20.8543    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  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
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474542

   ---

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: 367.25

Molecular Weight (Monoisotopic): 366.0480

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: 3.88

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.86

References

1. Salerno L, Floresta G, Ciaffaglione V, Gentile D, Margani F, Turnaturi R, Rescifina A, Pittalà V..  (2019)  Progress in the development of selective heme oxygenase-1 inhibitors and their potential therapeutic application.,  167  [PMID:30784878] [10.1016/j.ejmech.2019.02.027]

Source

Source(1):

• Scientific Literature