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

ID: ALA4876285

PubChem CID: 164627699

Max Phase: Preclinical

Molecular Formula: C22H23N5O2

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(CNC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)cc1

Standard InChI:  InChI=1S/C22H23N5O2/c1-15(2)29-19-7-4-16(5-8-19)10-24-22(28)20-12-23-21-9-6-17(14-27(20)21)18-11-25-26(3)13-18/h4-9,11-15H,10H2,1-3H3,(H,24,28)

Standard InChI Key:  OWZZQKRPOBCXDR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.1735  -14.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8787  -14.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8787  -13.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5840  -13.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5840  -14.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3578  -14.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8362  -14.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3579  -13.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4670  -13.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5793  -12.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1727  -13.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7214  -13.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3603  -13.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6104  -12.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4098  -12.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0636  -12.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6623  -11.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4617  -11.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0066  -12.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8053  -12.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0586  -11.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5070  -10.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7104  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8577  -11.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1092  -10.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9083  -10.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5616   -9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0
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 19 17  1  0
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 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876285

   ---

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: 389.46

Molecular Weight (Monoisotopic): 389.1852

AlogP: 3.45

#Rotatable Bonds: 6

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: 4.48

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.85

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