N-(4-methoxyphenyl)-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA4871915

PubChem CID: 164623490

Max Phase: Preclinical

Molecular Formula: C19H17N5O2

Molecular Weight: 347.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)cc1

Standard InChI:  InChI=1S/C19H17N5O2/c1-23-11-14(9-21-23)13-3-8-18-20-10-17(24(18)12-13)19(25)22-15-4-6-16(26-2)7-5-15/h3-12H,1-2H3,(H,22,25)

Standard InChI Key:  DECLBAUJKFEKOF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.2857   -7.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4449   -7.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8717   -4.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2857   -8.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102   -7.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7467   -6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9746   -8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4916   -8.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3193   -4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5723   -7.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7101   -8.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1945   -6.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980   -7.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194   -7.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2654   -7.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089   -5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5538   -6.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5086   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6166   -5.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4916   -7.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6759   -6.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837   -6.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2571   -5.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980   -9.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5754   -3.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0278   -2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 15  1  0
  8  7  1  0
 22 21  2  0
 20  6  1  0
 10 22  1  0
  1 13  2  0
 18 23  2  0
 16 19  2  0
 11  8  2  0
  5 13  1  0
  1  4  1  0
  4 24  2  0
 20  5  1  0
 15  2  1  0
 15 14  1  0
  5 11  1  0
  6 12  2  0
 19  3  1  0
  3  9  2  0
  9 18  1  0
 24 11  1  0
  7 20  2  0
  1 10  1  0
  6 17  1  0
 16 17  1  0
 14 10  2  0
 23 16  1  0
 25 26  1  0
  9 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871915

   ---

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: 347.38

Molecular Weight (Monoisotopic): 347.1382

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 73.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.25

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.87

References

1. Zhang Y, Xia A, Zhang S, Lin G, Liu J, Chen P, Mu B, Jiao Y, Xu W, Chen M, Li L..  (2021)  Discovery of 3,6-disubstutited-imidazo[1,2-a]pyridine derivatives as a new class of CLK1 inhibitors.,  41  [PMID:33662541] [10.1016/j.bmcl.2021.127881]

Source

Source(1):

• Scientific Literature