US9145392, 178

ID: ALA3985943

PubChem CID: 89442584

Max Phase: Preclinical

Molecular Formula: C27H36FN7O

Molecular Weight: 493.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4OC(C)C)CC3)n2)ccc1F

Standard InChI:  InChI=1S/C27H36FN7O/c1-18(2)36-24-25(29)30-17-31-27(24)34-11-7-20(8-12-34)26-32-23(21-5-6-22(28)19(3)15-21)16-35(26)14-13-33-9-4-10-33/h5-6,15-18,20H,4,7-14H2,1-3H3,(H2,29,30,31)

Standard InChI Key:  FQHMWPOPJGVXKJ-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
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   -5.1720   -8.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   -9.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1374   -7.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2292  -13.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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 11 12  1  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 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 28  1  0
 28 25  1  0
 20 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985943

   6-[4-[1-[2-(Azetidin-1-yl)ethyl]-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: 493.63

Molecular Weight (Monoisotopic): 493.2965

AlogP: 4.25

#Rotatable Bonds: 8

Polar Surface Area: 85.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.41

CX LogP: 4.23

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -1.46

References

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

Source

Source(1):

• BindingDB Database