2-(3-methoxy-4-(4-(2-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-ylamino)phenyl)acetamide

ID: ALA4527820

PubChem CID: 155544581

Max Phase: Preclinical

Molecular Formula: C23H24N4O3

Molecular Weight: 404.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(CC(N)=O)ccc1Nc1nnc(-c2ccccc2OC)c2c1CCC2

Standard InChI:  InChI=1S/C23H24N4O3/c1-29-19-9-4-3-6-17(19)22-15-7-5-8-16(15)23(27-26-22)25-18-11-10-14(13-21(24)28)12-20(18)30-2/h3-4,6,9-12H,5,7-8,13H2,1-2H3,(H2,24,28)(H,25,27)

Standard InChI Key:  CUYYTBDGHMEMIJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   43.2657   -8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4424   -5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1521   -5.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1493   -4.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4406   -4.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7344   -5.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7356   -4.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9594   -4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4784   -5.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9575   -5.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4355   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1429   -3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1395   -2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4294   -1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7213   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7282   -3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8521   -3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5583   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4422   -6.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1498   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1455   -8.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8523   -8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5611   -8.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5587   -7.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8513   -6.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9765   -8.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6846   -8.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9756   -7.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4366   -8.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7301   -8.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 11  1  0
 12 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23  1  1  0
  1 26  1  0
 26 27  1  0
 26 28  2  0
 21 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527820

   ---

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: 404.47

Molecular Weight (Monoisotopic): 404.1848

AlogP: 3.42

#Rotatable Bonds: 7

Polar Surface Area: 99.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.06

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.88

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