3-[4-[3-(2-methyl-4-quinolyl)imidazo[1,2-a]pyridin-7-yl]phenyl]morpholine

ID: ALA4779300

PubChem CID: 139495370

Max Phase: Preclinical

Molecular Formula: C27H24N4O

Molecular Weight: 420.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cnc3cc(-c4ccc(C5COCCN5)cc4)ccn23)c2ccccc2n1

Standard InChI:  InChI=1S/C27H24N4O/c1-18-14-23(22-4-2-3-5-24(22)30-18)26-16-29-27-15-21(10-12-31(26)27)19-6-8-20(9-7-19)25-17-32-13-11-28-25/h2-10,12,14-16,25,28H,11,13,17H2,1H3

Standard InChI Key:  GLNHGBGBCHOYLN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.5871   -5.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871   -5.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -4.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -5.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -5.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921   -6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746   -5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921   -4.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -4.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -4.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -5.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -6.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -8.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744   -8.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   -7.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901   -8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -8.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961   -7.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957   -6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -8.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -2.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -3.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 10  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 18 26  1  0
 13 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779300

   ---

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: 420.52

Molecular Weight (Monoisotopic): 420.1950

AlogP: 5.19

#Rotatable Bonds: 3

Polar Surface Area: 51.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.51

CX LogP: 3.66

CX LogD: 3.30

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.59

References

1. Engers DW,Bollinger SR,Felts AS,Vadukoot AK,Williams CH,Blobaum AL,Lindsley CW,Hong CC,Hopkins CR.  (2020)  Discovery, synthesis and characterization of a series of 7-aryl-imidazo[1,2-a]pyridine-3-ylquinolines as activin-like kinase (ALK) inhibitors.,  30  (18): [PMID:32750526] [10.1016/j.bmcl.2020.127418]

Source

Source(1):

• Scientific Literature