N-(3,4-dimethoxyphenethyl)-2-(5-methyl-1H-imidazol-4-yl)imidazo[1,2-a]pyrazin-3-amine

ID: ALA4533991

PubChem CID: 155546718

Max Phase: Preclinical

Molecular Formula: C20H22N6O2

Molecular Weight: 378.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNc2c(-c3nc[nH]c3C)nc3cnccn23)cc1OC

Standard InChI:  InChI=1S/C20H22N6O2/c1-13-18(24-12-23-13)19-20(26-9-8-21-11-17(26)25-19)22-7-6-14-4-5-15(27-2)16(10-14)28-3/h4-5,8-12,22H,6-7H2,1-3H3,(H,23,24)

Standard InChI Key:  NUTJKMKOSJKXRQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.1288  -12.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5425  -11.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754  -11.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2137  -11.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544  -12.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030  -13.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3112  -12.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5678  -12.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0174  -11.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5412  -10.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884  -11.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2572   -9.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323  -10.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048  -10.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495  -11.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192  -11.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9735  -10.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6874   -9.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3986  -10.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1120   -9.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1132   -9.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3951   -8.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6847   -9.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8296   -8.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5463   -9.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8280  -10.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8269  -11.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188   -9.8885    0.0000 C   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
 12 17  1  0
 17 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  1  0
 20 26  1  0
 26 27  1  0
 13 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533991

   ---

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: 378.44

Molecular Weight (Monoisotopic): 378.1804

AlogP: 3.10

#Rotatable Bonds: 7

Polar Surface Area: 89.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: 5.93

CX LogP: 1.30

CX LogD: 1.29

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.11

References

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

Source

Source(1):

• Patent Bioactivity Data