US9145392, 25

ID: ALA3987189

PubChem CID: 89445386

Max Phase: Preclinical

Molecular Formula: C29H30F4N8O

Molecular Weight: 582.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(N3CCOCC3)nc2)CC1

Standard InChI:  InChI=1S/C29H30F4N8O/c1-39-16-23(19-2-4-22(30)21(14-19)29(31,32)33)38-27(39)18-6-8-41(9-7-18)28-25(26(34)36-17-37-28)20-3-5-24(35-15-20)40-10-12-42-13-11-40/h2-5,14-18H,6-13H2,1H3,(H2,34,36,37)

Standard InChI Key:  IVINTMWXQCGWGC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.1789    7.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5841   -9.2774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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  6  2  1  0
  6  7  1  0
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 24 25  2  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
  4 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 32  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3987189

   6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(6-morpholin-4-yl-pyridin-3-yl)-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: 582.61

Molecular Weight (Monoisotopic): 582.2479

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 98.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.01

CX LogP: 4.98

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -1.47

References

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

Source

Source(1):

• BindingDB Database