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

ID: ALA4875425

PubChem CID: 164627211

Max Phase: Preclinical

Molecular Formula: C21H21N5O2

Molecular Weight: 375.43

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H21N5O2/c1-14(15-4-7-18(28-3)8-5-15)24-21(27)19-11-22-20-9-6-16(13-26(19)20)17-10-23-25(2)12-17/h4-14H,1-3H3,(H,24,27)/t14-/m0/s1

Standard InChI Key:  XFBQGNNACTXBPY-AWEZNQCLSA-N

Molfile:  

 
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   24.8289   -4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5342   -4.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9568   -3.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7555   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0088   -2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4572   -1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6606   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8079   -2.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3555   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4875425

   ---

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: 375.43

Molecular Weight (Monoisotopic): 375.1695

AlogP: 3.23

#Rotatable Bonds: 5

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: 1.81

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.71

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