US8933079, 9.4

ID: ALA3686857

PubChem CID: 71730792

Max Phase: Preclinical

Molecular Formula: C22H24N4O4

Molecular Weight: 408.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCc1ccc(C(=O)Cn2ncc(OCc3ccc(OC)cn3)cc2=O)c(C)c1

Standard InChI:  InChI=1S/C22H24N4O4/c1-15-8-16(10-23-2)4-7-20(15)21(27)13-26-22(28)9-19(12-25-26)30-14-17-5-6-18(29-3)11-24-17/h4-9,11-12,23H,10,13-14H2,1-3H3

Standard InChI Key:  FLTSKMOUOHOQGD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6331   -3.6060    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
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    3.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.8934    5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    5.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 20  1  0
  7 28  1  0
 28 29  1  0
 28 30  2  0
 30  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3686857

   5-[(5-Methoxypyridin-2-yl)methoxy]-2-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]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: 408.46

Molecular Weight (Monoisotopic): 408.1798

AlogP: 2.14

#Rotatable Bonds: 9

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: 9.10

CX LogP: 1.27

CX LogD: -0.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.19

References

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

Source

Source(1):

• BindingDB Database