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

ID: ALA4525073

PubChem CID: 155538759

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)c2occc12

Standard InChI:  InChI=1S/C21H18N4O3/c1-27-17-5-3-2-4-15(17)19-16-10-11-28-20(16)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:  AAVMZXZJMCBGKF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.2340  -21.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9421  -22.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6517  -21.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6489  -21.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9403  -20.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3601  -22.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0671  -21.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9419  -23.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9419  -24.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6521  -24.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6491  -23.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9428  -25.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6509  -26.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6503  -26.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3577  -27.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0659  -26.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0624  -26.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3545  -25.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7746  -27.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4813  -26.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1900  -27.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4793  -26.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2304  -24.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2346  -23.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4595  -23.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9762  -23.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4527  -24.6529    0.0000 O   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  2  0
 27 28  1  0
 28 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525073

   ---

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: 12.87

CX Basic pKa: 2.00

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.69

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