N-(6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl)-6-(1-hydroxy-2-methylpropan-2-yl)nicotinamide

ID: ALA5286791

Max Phase: Preclinical

Molecular Formula: C20H20N6O2

Molecular Weight: 376.42

Names and Identifiers

Canonical SMILES:  CC(C)(CO)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cn1

Standard InChI:  InChI=1S/C20H20N6O2/c1-20(2,12-27)16-5-3-13(7-21-16)19(28)25-17-11-26-10-14(4-6-18(26)24-17)15-8-22-23-9-15/h3-11,27H,12H2,1-2H3,(H,22,23)(H,25,28)

Standard InChI Key:  GWFMLYGNGYNZGY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   21.9032  -11.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9073  -12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6130  -11.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7434  -13.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4525  -13.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4486  -12.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7384  -12.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1577  -12.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1594  -13.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9390  -13.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4192  -12.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9363  -12.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364  -12.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6435  -12.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4607  -12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2335  -11.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8668  -12.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6833  -12.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0912  -12.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6768  -11.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8617  -11.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3194  -12.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375  -13.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2897  -13.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7452  -13.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1565  -14.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9551  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1366  -12.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  4  7  1  0
  5  9  1  0
  8  6  1  0
  6  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 19  2  1  0
  2 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  4 23  1  0
 22 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286791

   ---

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: 376.42

Molecular Weight (Monoisotopic): 376.1648

AlogP: 2.64

#Rotatable Bonds: 5

Polar Surface Area: 108.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.99

CX Basic pKa: 3.52

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.68

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