2-(imidazo[1,2-a]pyridin-6-yl)-N-(2-methoxyethyl)imidazo[1,2-a]pyrazin-3-amine

ID: ALA4528417

PubChem CID: 155544881

Max Phase: Preclinical

Molecular Formula: C16H16N6O

Molecular Weight: 308.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNc1c(-c2ccc3nccn3c2)nc2cnccn12

Standard InChI:  InChI=1S/C16H16N6O/c1-23-9-6-19-16-15(20-14-10-17-4-8-22(14)16)12-2-3-13-18-5-7-21(13)11-12/h2-5,7-8,10-11,19H,6,9H2,1H3

Standard InChI Key:  YTFFDBDBSPHEHI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   19.3064  -12.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1375  -11.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3519  -10.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6979  -12.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9127  -12.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7368  -11.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9062  -11.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5686  -12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1907  -12.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3458  -13.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7591  -11.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0927  -12.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4298  -12.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1706  -13.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7188  -13.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5262  -13.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7826  -12.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2327  -12.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7579  -10.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4732  -10.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1889  -10.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9021  -10.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9028   -9.7502    0.0000 C   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  1  0
 12  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528417

   ---

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: 308.35

Molecular Weight (Monoisotopic): 308.1386

AlogP: 2.10

#Rotatable Bonds: 5

Polar Surface Area: 68.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.08

CX LogP: -0.12

CX LogD: -0.14

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -2.15

References

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

Source

Source(1):

• Patent Bioactivity Data