2-(4-(7-(2-((1,4-dioxan-2-yl)methoxy)phenyl)thieno[2,3-d]pyridazin-4-ylamino)-3-fluorophenyl)acetamide

ID: ALA4469586

PubChem CID: 142487477

Max Phase: Preclinical

Molecular Formula: C25H23FN4O4S

Molecular Weight: 494.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCC3COCCO3)c3sccc23)c(F)c1

Standard InChI:  InChI=1S/C25H23FN4O4S/c26-19-11-15(12-22(27)31)5-6-20(19)28-25-18-7-10-35-24(18)23(29-30-25)17-3-1-2-4-21(17)34-14-16-13-32-8-9-33-16/h1-7,10-11,16H,8-9,12-14H2,(H2,27,31)(H,28,30)

Standard InChI Key:  NZPBVZAPPICUKF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.6755   -5.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.0852   -3.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469586

   ---

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: 494.55

Molecular Weight (Monoisotopic): 494.1424

AlogP: 4.06

#Rotatable Bonds: 8

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: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.49

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