US9403804, 28

ID: ALA3971362

PubChem CID: 24826864

Max Phase: Preclinical

Molecular Formula: C30H40N6O

Molecular Weight: 500.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2CCC(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCC(C)(C)CC4)c3)CC2)CC1

Standard InChI:  InChI=1S/C30H40N6O/c1-30(2)12-10-22(11-13-30)26-18-23(6-9-27(26)34-29(37)28-32-20-24(19-31)33-28)21-4-7-25(8-5-21)36-16-14-35(3)15-17-36/h6,9-10,18,20-21,25H,4-5,7-8,11-17H2,1-3H3,(H,32,33)(H,34,37)

Standard InChI Key:  AZBUQRFRZCNQEW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5002    3.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8495    9.7155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3177   10.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0636    8.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0564    7.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9314   11.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4230   12.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969    2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3956    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9938    2.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9866    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0144    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9527    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6840    0.7257    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  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 23 26  1  0
 26 27  3  0
 17 28  1  0
 28 29  2  0
 29 14  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3971362

   5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide

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: 500.69

Molecular Weight (Monoisotopic): 500.3264

AlogP: 5.40

#Rotatable Bonds: 5

Polar Surface Area: 88.05

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.42

CX Basic pKa: 8.96

CX LogP: 3.68

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.57

Np Likeness Score: -0.40

References

1.  (2016)  Inhibitors of c-fms kinase, 

Source

Source(1):

• BindingDB Database