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

ID: ALA4557153

PubChem CID: 155554778

Max Phase: Preclinical

Molecular Formula: C21H18N4O2S

Molecular Weight: 390.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2)c2ccsc12

Standard InChI:  InChI=1S/C21H18N4O2S/c1-27-17-5-3-2-4-15(17)19-20-16(10-11-28-20)21(25-24-19)23-14-8-6-13(7-9-14)12-18(22)26/h2-11H,12H2,1H3,(H2,22,26)(H,23,25)

Standard InChI Key:  GUSBXGWPTABWFE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.6090   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6078   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3159   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0255   -2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0227   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3141   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7339   -3.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4410   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157   -3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157   -5.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0259   -5.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0229   -4.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3166   -6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0248   -6.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0242   -7.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7315   -8.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4397   -7.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4362   -6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7283   -6.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1484   -8.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8551   -7.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5638   -8.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8532   -6.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6083   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6084   -4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8298   -4.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485   -4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8297   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  3  9  1  0
  9 25  2  0
 24 10  2  0
 10 11  1  0
 11 12  2  0
 12  9  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557153

   ---

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: 390.47

Molecular Weight (Monoisotopic): 390.1150

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.32

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.30

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