methyl 3-(2-methoxyethylamino)-2-(5-methyl-1H-imidazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate

ID: ALA4474792

PubChem CID: 155537055

Max Phase: Preclinical

Molecular Formula: C16H19N5O3

Molecular Weight: 329.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNc1c(-c2nc[nH]c2C)nc2ccc(C(=O)OC)cn12

Standard InChI:  InChI=1S/C16H19N5O3/c1-10-13(19-9-18-10)14-15(17-6-7-23-2)21-8-11(16(22)24-3)4-5-12(21)20-14/h4-5,8-9,17H,6-7H2,1-3H3,(H,18,19)

Standard InChI Key:  IKIJVSZQZFIWKW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   19.0759   -4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7409   -4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -4.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9955   -3.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8173   -3.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1133   -5.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5258   -4.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8608   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1952   -4.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9365   -5.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4835   -5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2894   -5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5452   -4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9964   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5246   -3.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2384   -2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9567   -3.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6684   -2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6692   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3522   -4.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9041   -5.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7112   -5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6074   -4.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3017   -2.8186    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
  6 10  2  0
  9  7  1  0
  7  8  2  0
  8  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
  8  1  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474792

   ---

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: 329.36

Molecular Weight (Monoisotopic): 329.1488

AlogP: 1.88

#Rotatable Bonds: 6

Polar Surface Area: 93.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.61

CX Basic pKa: 6.07

CX LogP: 0.78

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.55

References

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

Source

Source(1):

• Patent Bioactivity Data