US9145392, 303

ID: ALA3986943

PubChem CID: 117704716

Max Phase: Preclinical

Molecular Formula: C27H38FN7O

Molecular Weight: 495.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CCN(CC)CC)CC1

Standard InChI:  InChI=1S/C27H38FN7O/c1-5-33(6-2)14-15-35-17-23(21-8-9-22(28)19(4)16-21)32-26(35)20-10-12-34(13-11-20)27-24(36-7-3)25(29)30-18-31-27/h8-9,16-18,20H,5-7,10-15H2,1-4H3,(H2,29,30,31)

Standard InChI Key:  GYYUJPVOODOEGB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    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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    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2905   -9.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308   -9.0596    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
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 15 16  1  0
 16 11  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 19 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:

   

   ALA3986943

   6-[4-[1-[2-(Diethylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-5-ethoxypyrimidin-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: 495.65

Molecular Weight (Monoisotopic): 495.3122

AlogP: 4.49

#Rotatable Bonds: 10

Polar Surface Area: 85.33

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 4.64

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.50

References

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

Source

Source(1):

• BindingDB Database