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

ID: ALA4550275

PubChem CID: 155550491

Max Phase: Preclinical

Molecular Formula: C24H18FN5O2S2

Molecular Weight: 491.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCc3cscn3)c3sccc23)c(F)c1

Standard InChI:  InChI=1S/C24H18FN5O2S2/c25-18-9-14(10-21(26)31)5-6-19(18)28-24-17-7-8-34-23(17)22(29-30-24)16-3-1-2-4-20(16)32-11-15-12-33-13-27-15/h1-9,12-13H,10-11H2,(H2,26,31)(H,28,30)

Standard InChI Key:  SWYYAJBPHALFGE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   28.8658   -8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0425   -5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7522   -5.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7494   -4.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0407   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3345   -5.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3357   -4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5595   -4.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0785   -5.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5576   -5.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0356   -3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7430   -3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7396   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0295   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3214   -2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3282   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0423   -6.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7499   -7.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7456   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4524   -8.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1612   -7.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1588   -7.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4514   -6.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5766   -7.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2847   -8.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5757   -7.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0367   -8.3525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4522   -3.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1584   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8676   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9256   -4.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7544   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1605   -3.7135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6114   -3.1082    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  2  0
 32 33  1  0
 33 34  1  0
 34 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4550275

   ---

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: 491.57

Molecular Weight (Monoisotopic): 491.0886

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 103.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: 1.94

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -2.02

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