US9145392, 11

ID: ALA3985874

PubChem CID: 89442775

Max Phase: Preclinical

Molecular Formula: C27H26F4N6O

Molecular Weight: 526.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3C)CC2)cc1

Standard InChI:  InChI=1S/C27H26F4N6O/c1-36-14-22(18-5-8-21(28)20(13-18)27(29,30)31)35-25(36)17-9-11-37(12-10-17)26-23(24(32)33-15-34-26)16-3-6-19(38-2)7-4-16/h3-8,13-15,17H,9-12H2,1-2H3,(H2,32,33,34)

Standard InChI Key:  JBXFRDRWIIKKEZ-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
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   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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   -2.6822   -6.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -5.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6076  -11.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177  -10.0721    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
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 26 27  1  0
 24 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  2  0
 34 28  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985874

   6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(4-methoxy-phenyl)-pyrimidin-4-ylamine

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: 526.54

Molecular Weight (Monoisotopic): 526.2104

AlogP: 5.68

#Rotatable Bonds: 5

Polar Surface Area: 82.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.04

CX LogP: 5.56

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.03

References

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

Source

Source(1):

• BindingDB Database