4-((2,6'-biimidazo[1,2-a]pyridin-3-ylamino)methyl)benzonitrile

ID: ALA4474853

PubChem CID: 155537134

Max Phase: Preclinical

Molecular Formula: C22H16N6

Molecular Weight: 364.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(CNc2c(-c3ccc4nccn4c3)nc3ccccn23)cc1

Standard InChI:  InChI=1S/C22H16N6/c23-13-16-4-6-17(7-5-16)14-25-22-21(26-20-3-1-2-11-28(20)22)18-8-9-19-24-10-12-27(19)15-18/h1-12,15,25H,14H2

Standard InChI Key:  GKIQQRHIFTZLFJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.4637   -3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6789   -3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0246   -4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2401   -4.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0644   -3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2347   -3.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8975   -4.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5189   -5.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.4947   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0424   -6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8489   -5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.7970   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7958   -2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5094   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5085   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7920   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0751   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0796   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7897    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7874    1.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0
 24 27  1  0
 27 28  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474853

   ---

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: 364.41

Molecular Weight (Monoisotopic): 364.1436

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 70.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.70

CX LogP: 2.72

CX LogD: 2.64

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -2.23

References

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

Source

Source(1):

• Patent Bioactivity Data