2-(3-fluoro-4-(7-(2-(2-methoxyethoxy)phenyl)thieno[2,3-d]pyridazin-4-ylamino)phenyl)acetamide

ID: ALA4588796

PubChem CID: 138454789

Max Phase: Preclinical

Molecular Formula: C23H21FN4O3S

Molecular Weight: 452.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12

Standard InChI:  InChI=1S/C23H21FN4O3S/c1-30-9-10-31-19-5-3-2-4-15(19)21-22-16(8-11-32-22)23(28-27-21)26-18-7-6-14(12-17(18)24)13-20(25)29/h2-8,11-12H,9-10,13H2,1H3,(H2,25,29)(H,26,28)

Standard InChI Key:  GWLCNGUGZNFYHI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   33.2201  -19.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3968  -16.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1064  -16.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1036  -15.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3950  -15.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6887  -16.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6899  -15.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9137  -15.3669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.4328  -16.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9118  -16.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3898  -14.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0973  -13.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0938  -13.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3837  -12.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6756  -13.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6825  -13.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3966  -17.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1042  -18.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0998  -18.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8066  -19.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5154  -18.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5130  -18.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8056  -17.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9308  -18.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6390  -19.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9299  -18.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3909  -19.2937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8064  -14.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5127  -13.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2218  -14.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9281  -13.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6372  -14.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 11  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21  1  1  0
  1 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4588796

   ---

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: 452.51

Molecular Weight (Monoisotopic): 452.1318

AlogP: 4.29

#Rotatable Bonds: 9

Polar Surface Area: 99.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: 0.83

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.72

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