6-bromo-N-(4-methoxyphenyl)-2,6'-biimidazo[1,2-a]pyridin-3-amine

ID: ALA4537166

PubChem CID: 155548769

Max Phase: Preclinical

Molecular Formula: C21H16BrN5O

Molecular Weight: 434.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2c(-c3ccc4nccn4c3)nc3ccc(Br)cn23)cc1

Standard InChI:  InChI=1S/C21H16BrN5O/c1-28-17-6-4-16(5-7-17)24-21-20(25-19-9-3-15(22)13-27(19)21)14-2-8-18-23-10-11-26(18)12-14/h2-13,24H,1H3

Standard InChI Key:  ALCWUZVXBILNOR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   43.1068  -12.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9381  -11.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1533  -11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4989  -12.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7143  -12.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5387  -11.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7088  -11.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3716  -12.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9931  -13.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1452  -13.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.5582  -12.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8925  -12.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2283  -12.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9693  -13.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5170  -14.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3237  -13.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5798  -13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0304  -12.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5570  -11.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.2716  -10.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9844  -11.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6985  -10.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6977  -10.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9768   -9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2656  -10.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4118   -9.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.1282  -10.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3877  -12.9041    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 14  2  0
 13 11  1  0
 11 12  2  0
 12 10  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 12  1  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 17 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537166

   ---

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: 434.30

Molecular Weight (Monoisotopic): 433.0538

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 55.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.39

CX LogP: 3.72

CX LogD: 3.68

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.81

References

1.  (2018)  Inhibitors of trim33 and methods of use, 

Source

Source(1):

• Patent Bioactivity Data