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

ID: ALA4524907

PubChem CID: 155538717

Max Phase: Preclinical

Molecular Formula: C24H22BrN5O2

Molecular Weight: 492.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNc2c(-c3ccc4nccn4c3)nc3ccc(Br)cn23)cc1OC

Standard InChI:  InChI=1S/C24H22BrN5O2/c1-31-19-6-3-16(13-20(19)32-2)9-10-27-24-23(28-22-8-5-18(25)15-30(22)24)17-4-7-21-26-11-12-29(21)14-17/h3-8,11-15,27H,9-10H2,1-2H3

Standard InChI Key:  JYONMNKFETTYLP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.3608  -11.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1919  -11.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523  -12.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668  -12.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910  -11.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602  -11.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6226  -11.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2448  -12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4005  -12.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8139  -11.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474  -12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847  -12.0678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2255  -12.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737  -13.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5813  -13.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8377  -12.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2877  -11.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8127  -10.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5280  -10.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440  -10.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9572  -10.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6680  -10.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3807  -10.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3820   -9.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6644   -9.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -9.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0978   -9.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8141   -9.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0963  -10.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0952  -11.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6466  -12.3380    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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 12  1  1  0
 17 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524907

   ---

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: 492.38

Molecular Weight (Monoisotopic): 491.0957

AlogP: 5.08

#Rotatable Bonds: 7

Polar Surface Area: 65.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.67

CX LogP: 3.61

CX LogD: 3.53

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.40

References

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

Source

Source(1):

• Patent Bioactivity Data