US9145392, 187

ID: ALA3987123

PubChem CID: 117700417

Max Phase: Preclinical

Molecular Formula: C26H34FN7O

Molecular Weight: 479.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cn(CC3CNC3)c(C3CCN(c4ncnc(N)c4OC(C)C)CC3)n2)ccc1F

Standard InChI:  InChI=1S/C26H34FN7O/c1-16(2)35-23-24(28)30-15-31-26(23)33-8-6-19(7-9-33)25-32-22(14-34(25)13-18-11-29-12-18)20-4-5-21(27)17(3)10-20/h4-5,10,14-16,18-19,29H,6-9,11-13H2,1-3H3,(H2,28,30,31)

Standard InChI Key:  NTSTWVKDSHLTLO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3383    1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7458   -8.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852  -10.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873  -10.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504  -10.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446  -10.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365  -12.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8627  -14.5632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300  -13.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
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 15 16  1  0
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 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3987123

   6-[4-[1-(Azetidin-3-ylmethyl)-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-5-propan-2-yloxypyrimidin-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.60

Molecular Weight (Monoisotopic): 479.2809

AlogP: 3.76

#Rotatable Bonds: 7

Polar Surface Area: 94.12

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.43

CX LogP: 3.84

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.28

References

1.  (2015)  Imidazole amines as modulators of kinase activity, 

Source

Source(1):

• BindingDB Database