US9145392, 294

ID: ALA3984164

PubChem CID: 89450737

Max Phase: Preclinical

Molecular Formula: C26H36FN7O

Molecular Weight: 481.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H36FN7O/c1-17(2)35-23-24(28)29-16-30-26(23)33-10-8-19(9-11-33)25-31-22(15-34(25)13-12-32(4)5)20-6-7-21(27)18(3)14-20/h6-7,14-17,19H,8-13H2,1-5H3,(H2,28,29,30)

Standard InChI Key:  GOPVGMUVSGFICI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    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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    1.6504  -10.9970    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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 19 20  1  0
 20 21  2  0
 21 22  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  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:

   

   ALA3984164

   6-[4-[1-[2-(Dimethylamino)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: 481.62

Molecular Weight (Monoisotopic): 481.2965

AlogP: 4.10

#Rotatable Bonds: 8

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: 8.91

CX LogP: 4.34

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.44

References

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

Source

Source(1):

• BindingDB Database