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

ID: ALA4466592

PubChem CID: 155532109

Max Phase: Preclinical

Molecular Formula: C26H20FN5O2S

Molecular Weight: 485.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCc3ccccn3)c3sccc23)c(F)c1

Standard InChI:  InChI=1S/C26H20FN5O2S/c27-20-13-16(14-23(28)33)8-9-21(20)30-26-19-10-12-35-25(19)24(31-32-26)18-6-1-2-7-22(18)34-15-17-5-3-4-11-29-17/h1-13H,14-15H2,(H2,28,33)(H,30,32)

Standard InChI Key:  HUMVRKWQRNLBMF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.3023   -6.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0119   -5.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0091   -4.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3005   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8354   -7.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7119   -3.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4182   -3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4466592

   ---

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: 485.54

Molecular Weight (Monoisotopic): 485.1322

AlogP: 5.24

#Rotatable Bonds: 8

Polar Surface Area: 103.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: 3.78

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.87

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