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

ID: ALA4878376

PubChem CID: 164627110

Max Phase: Preclinical

Molecular Formula: C25H20N4O

Molecular Weight: 392.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)c1cnc2ccc(-c3ccc4ncccc4c3)cn12)c1ccccc1

Standard InChI:  InChI=1S/C25H20N4O/c1-17(18-6-3-2-4-7-18)28-25(30)23-15-27-24-12-10-21(16-29(23)24)19-9-11-22-20(14-19)8-5-13-26-22/h2-17H,1H3,(H,28,30)/t17-/m1/s1

Standard InChI Key:  CWDLHHZOVVUFGK-QGZVFWFLSA-N

Molfile:  

 
     RDKit          2D

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   28.6946   -6.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4088   -6.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4087   -7.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1924   -7.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6767   -7.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8945   -5.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5559   -6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8360   -5.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5481   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5476   -4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8357   -4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1229   -4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1270   -5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9596   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878376

   ---

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: 392.46

Molecular Weight (Monoisotopic): 392.1637

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.83

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.35

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