2-(4-(4,5-diethyl-6-(2-methoxyphenyl)pyridazin-3-ylamino)phenyl)acetamide

ID: ALA4547201

PubChem CID: 155553497

Max Phase: Preclinical

Molecular Formula: C23H26N4O2

Molecular Weight: 390.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1c(Nc2ccc(CC(N)=O)cc2)nnc(-c2ccccc2OC)c1CC

Standard InChI:  InChI=1S/C23H26N4O2/c1-4-17-18(5-2)23(25-16-12-10-15(11-13-16)14-21(24)28)27-26-22(17)19-8-6-7-9-20(19)29-3/h6-13H,4-5,14H2,1-3H3,(H2,24,28)(H,25,27)

Standard InChI Key:  WCUKFKOIEOQTBK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.4728  -20.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716  -21.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1797  -22.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8893  -21.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8865  -20.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1779  -20.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5977  -22.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3048  -21.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1795  -22.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1795  -24.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8897  -24.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867  -23.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1804  -25.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8886  -25.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8880  -26.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5953  -26.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3035  -26.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3000  -25.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5921  -25.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0122  -26.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7189  -26.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4276  -26.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7170  -25.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4680  -24.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4722  -23.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658  -22.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7598  -24.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0526  -24.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0568  -23.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  3  9  1  0
  9 25  2  0
 24 10  2  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547201

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 390.49

Molecular Weight (Monoisotopic): 390.2056

AlogP: 4.05

#Rotatable Bonds: 8

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.56

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -0.86

References

1. Tsuji T, Yamaguchi M, Kuroyanagi J, Furuzono S, Konishi M, Terayama K, Tanaka J, Saito M, Kobayashi Y..  (2019)  Discovery of novel pyridazine derivatives as glucose transporter type 4 (GLUT4) translocation activators.,  29  (14): [PMID:31101471] [10.1016/j.bmcl.2019.05.013]

Source

Source(1):

• Scientific Literature