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

ID: ALA4867596

PubChem CID: 164624182

Max Phase: Preclinical

Molecular Formula: C13H13N5O

Molecular Weight: 255.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cnc2ccc(-c3cnn(C)c3)cn12

Standard InChI:  InChI=1S/C13H13N5O/c1-14-13(19)11-6-15-12-4-3-9(8-18(11)12)10-5-16-17(2)7-10/h3-8H,1-2H3,(H,14,19)

Standard InChI Key:  ZDMUVOODQSHCQI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   41.2859  -21.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2859  -22.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9980  -22.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9980  -20.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7099  -21.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7099  -22.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4913  -22.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9742  -21.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4913  -21.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5726  -20.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4838  -20.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6763  -19.8731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2659  -20.5889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8198  -21.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4456  -20.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7463  -20.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5533  -20.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1942  -19.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8082  -19.2775    0.0000 C   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  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  1 10  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 19 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867596

   ---

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: 255.28

Molecular Weight (Monoisotopic): 255.1120

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 64.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: -0.17

CX LogD: -0.17

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -1.98

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