N-(3-methoxybenzyl)-6-(quinolin-6-yl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA4858661

PubChem CID: 164614227

Max Phase: Preclinical

Molecular Formula: C25H20N4O2

Molecular Weight: 408.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(CNC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)c1

Standard InChI:  InChI=1S/C25H20N4O2/c1-31-21-6-2-4-17(12-21)14-28-25(30)23-15-27-24-10-8-20(16-29(23)24)18-7-9-22-19(13-18)5-3-11-26-22/h2-13,15-16H,14H2,1H3,(H,28,30)

Standard InChI Key:  JOLOZYZEROYPOL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.2972  -16.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2972  -17.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0807  -17.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5651  -16.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7249  -15.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4363  -13.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7246  -13.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0119  -13.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0159  -14.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.1247  -15.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858661

   ---

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: 408.46

Molecular Weight (Monoisotopic): 408.1586

AlogP: 4.49

#Rotatable Bonds: 5

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.83

CX LogP: 3.13

CX LogD: 3.12

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.40

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