4-((2-(2-methyl-1H-imidazol-4-yl)imidazo[1,2-a]pyrazin-3-ylamino)methyl)benzonitrile

ID: ALA4558949

PubChem CID: 155557588

Max Phase: Preclinical

Molecular Formula: C18H15N7

Molecular Weight: 329.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2nc3cnccn3c2NCc2ccc(C#N)cc2)c[nH]1

Standard InChI:  InChI=1S/C18H15N7/c1-12-21-10-15(23-12)17-18(25-7-6-20-11-16(25)24-17)22-9-14-4-2-13(8-19)3-5-14/h2-7,10-11,22H,9H2,1H3,(H,21,23)

Standard InChI Key:  CTBJPPBOOAVSIB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   36.1335  -13.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5461  -12.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8809  -12.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2154  -12.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9567  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5039  -14.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3097  -14.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.5656  -13.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0168  -12.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5448  -11.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0961  -12.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2587  -11.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8406  -11.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0155  -11.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7610  -12.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4287  -13.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9764  -12.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2575  -10.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9704   -9.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9695   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2539   -8.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5375   -9.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5420   -9.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2515   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2491   -6.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  4  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
  3 11  1  0
 10 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558949

   ---

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: 329.37

Molecular Weight (Monoisotopic): 329.1389

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 94.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: 5.90

CX LogP: 1.11

CX LogD: 1.09

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.86

References

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

Source

Source(1):

• Patent Bioactivity Data