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

ID: ALA4475697

PubChem CID: 155537906

Max Phase: Preclinical

Molecular Formula: C21H18N4O3

Molecular Weight: 374.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2)c2ccoc12

Standard InChI:  InChI=1S/C21H18N4O3/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:  MCEQRBNROXJSLR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.1087  -21.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8168  -22.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5264  -21.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5236  -21.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8150  -20.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2348  -22.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9418  -21.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8166  -23.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8166  -24.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5267  -24.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5238  -23.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8175  -25.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5256  -25.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5250  -26.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2324  -27.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9406  -26.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9371  -25.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2292  -25.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6493  -27.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3560  -26.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0647  -27.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3540  -25.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1051  -24.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1093  -23.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3342  -23.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8509  -23.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3274  -24.5869    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
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 10 13  1  0
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 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:

   

   ALA4475697

   ---

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: 374.40

Molecular Weight (Monoisotopic): 374.1379

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 103.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.02

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.65

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