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

ID: ALA4877125

PubChem CID: 164629150

Max Phase: Preclinical

Molecular Formula: C20H19N5O

Molecular Weight: 345.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)c1cnc2ccc(-c3cnn(C)c3)cn12)c1ccccc1

Standard InChI:  InChI=1S/C20H19N5O/c1-14(15-6-4-3-5-7-15)23-20(26)18-11-21-19-9-8-16(13-25(18)19)17-10-22-24(2)12-17/h3-14H,1-2H3,(H,23,26)/t14-/m1/s1

Standard InChI Key:  SMTJAMCBMVWMRT-CQSZACIVSA-N

Molfile:  

 
     RDKit          2D

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   15.3079   -4.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3079   -5.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0132   -6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0132   -4.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7184   -4.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7184   -5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4923   -5.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9706   -5.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4923   -4.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6014   -4.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7137   -3.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3072   -4.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8558   -4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4947   -4.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7449   -3.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5442   -3.6346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1981   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7968   -2.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5961   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500   -2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1411   -3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9398   -3.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1930   -2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6414   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8448   -1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
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 25 26  2  0
 26 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877125

   ---

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: 345.41

Molecular Weight (Monoisotopic): 345.1590

AlogP: 3.23

#Rotatable Bonds: 4

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: 1.97

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.84

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