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

ID: ALA4570366

PubChem CID: 155562849

Max Phase: Preclinical

Molecular Formula: C25H25FN4O4S

Molecular Weight: 496.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12

Standard InChI:  InChI=1S/C25H25FN4O4S/c1-32-9-10-33-11-12-34-21-5-3-2-4-17(21)23-24-18(8-13-35-24)25(30-29-23)28-20-7-6-16(14-19(20)26)15-22(27)31/h2-8,13-14H,9-12,15H2,1H3,(H2,27,31)(H,28,30)

Standard InChI Key:  VFWQGMJXTDLSNC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.9814  -17.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6911  -16.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6882  -15.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9796  -15.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.5155  -19.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2236  -19.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5146  -18.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9756  -19.4877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.3911  -14.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0973  -14.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8065  -14.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5127  -14.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   44.6373  -14.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.3435  -14.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
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  1 24  1  0
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 24 26  2  0
 19 27  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570366

   ---

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: 496.56

Molecular Weight (Monoisotopic): 496.1581

AlogP: 4.31

#Rotatable Bonds: 12

Polar Surface Area: 108.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: 0.83

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.65

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