US8933079, 11.3

ID: ALA3686859

PubChem CID: 91759589

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(COc2ccn(CC(=O)c3ccc(CN4CCCC4)cc3C)c(=O)c2)nc1

Standard InChI:  InChI=1S/C26H29N3O4/c1-19-13-20(16-28-10-3-4-11-28)5-8-24(19)25(30)17-29-12-9-22(14-26(29)31)33-18-21-6-7-23(32-2)15-27-21/h5-9,12-15H,3-4,10-11,16-18H2,1-2H3

Standard InChI Key:  WOJJCWUUTIVMAS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.5956   -2.7031    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
    1.2990   -0.7500    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
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0544    5.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6920    5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9910    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2893    8.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2871    9.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4976   10.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0292   12.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5292   12.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0706   10.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6920    8.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3930    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3538    8.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   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  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  1  0
  8  9  1  0
  9 10  2  0
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 14 15  1  0
 15 16  2  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
 28 29  1  0
 13 30  1  0
 30 31  2  0
 31  9  1  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686859

   4-[(5-Methoxypyridin-2-yl)methoxy]-1-[2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one

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: 447.54

Molecular Weight (Monoisotopic): 447.2158

AlogP: 3.62

#Rotatable Bonds: 9

Polar Surface Area: 73.66

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.32

CX LogP: 2.48

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.42

References

1.  (2015)  Pyridone and pyridazinone derivatives as anti-obesity agents, 

Source

Source(1):

• BindingDB Database