US8933079, 9.5

ID: ALA3686858

PubChem CID: 71730916

Max Phase: Preclinical

Molecular Formula: C23H26N4O4

Molecular Weight: 422.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(OC)cn3)cc2=O)c(C)c1

Standard InChI:  InChI=1S/C23H26N4O4/c1-4-24-11-17-5-8-21(16(2)9-17)22(28)14-27-23(29)10-20(13-26-27)31-15-18-6-7-19(30-3)12-25-18/h5-10,12-13,24H,4,11,14-15H2,1-3H3

Standard InChI Key:  PXYXUNWOZLEZKR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.8916   -4.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    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
    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
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4915    5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7897    6.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7875    7.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857    9.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3847   10.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6838    9.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9851   10.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0235    9.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6839    8.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849    7.5142    0.0000 N   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
   -2.3383   -1.3500    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  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 13 14  2  0
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 16 17  1  0
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 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
  8 29  1  0
 29 30  1  0
 29 31  2  0
 31  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686858

   2-[2-[4-(Ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxypyridin-2-yl)methoxy]pyridazin-3-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: 422.49

Molecular Weight (Monoisotopic): 422.1954

AlogP: 2.53

#Rotatable Bonds: 10

Polar Surface Area: 95.34

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.18

CX LogP: 1.63

CX LogD: -0.15

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.30

References

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

Source

Source(1):

• BindingDB Database