6-tert-butyl-N-(6-(pyridin-4-yl)imidazo[1,2-a]pyridin-2-yl)nicotinamide

ID: ALA5283453

Max Phase: Preclinical

Molecular Formula: C22H21N5O

Molecular Weight: 371.44

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4ccncc4)ccc3n2)cn1

Standard InChI:  InChI=1S/C22H21N5O/c1-22(2,3)18-6-4-16(12-24-18)21(28)26-19-14-27-13-17(5-7-20(27)25-19)15-8-10-23-11-9-15/h4-14H,1-3H3,(H,26,28)

Standard InChI Key:  VVKCXCCJTOATLV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.6152  -11.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194  -12.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3250  -11.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358  -13.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347  -14.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427  -15.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524  -14.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495  -13.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409  -13.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554  -13.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645  -13.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606  -12.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504  -12.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697  -12.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714  -13.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510  -13.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312  -13.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483  -12.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484  -13.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556  -12.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728  -12.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455  -11.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789  -13.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953  -13.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032  -12.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3888  -11.6060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314  -13.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 10 13  1  0
 11 15  1  0
 14 12  1  0
 12 13  2  0
  8 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 25  2  1  0
  2 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283453

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 371.44

Molecular Weight (Monoisotopic): 371.1746

AlogP: 4.34

#Rotatable Bonds: 3

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.91

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.66

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature