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

ID: ALA4548101

PubChem CID: 155553825

Max Phase: Preclinical

Molecular Formula: C22H20N4O3

Molecular Weight: 388.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2)c2oc(C)cc12

Standard InChI:  InChI=1S/C22H20N4O3/c1-13-11-17-20(16-5-3-4-6-18(16)28-2)25-26-22(21(17)29-13)24-15-9-7-14(8-10-15)12-19(23)27/h3-11H,12H2,1-2H3,(H2,23,27)(H,24,26)

Standard InChI Key:  QUMPAVZNEFEZNM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.8057   -2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   -2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -2.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135   -5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237   -5.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -6.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -7.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -7.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -6.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261   -6.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3462   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530   -7.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7617   -7.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   -6.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -5.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -4.6003    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
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 11 12  2  0
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 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
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548101

   ---

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: 388.43

Molecular Weight (Monoisotopic): 388.1535

AlogP: 3.98

#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: 12.99

CX Basic pKa: 2.09

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.72

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