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

ID: ALA4576794

PubChem CID: 142487500

Max Phase: Preclinical

Molecular Formula: C22H22N4O2

Molecular Weight: 374.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2)c2c1CCC2

Standard InChI:  InChI=1S/C22H22N4O2/c1-28-19-8-3-2-5-18(19)21-16-6-4-7-17(16)22(26-25-21)24-15-11-9-14(10-12-15)13-20(23)27/h2-3,5,8-12H,4,6-7,13H2,1H3,(H2,23,27)(H,24,26)

Standard InChI Key:  HCLMHNUCNNBTLD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.4156  -12.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1237  -12.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8333  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8305  -11.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1219  -11.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5417  -12.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2487  -12.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1235  -13.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1235  -15.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8336  -14.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8307  -14.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1244  -16.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8325  -16.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8319  -17.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5393  -17.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2475  -17.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2440  -16.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5361  -16.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9562  -17.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6629  -17.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3716  -17.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6609  -16.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4120  -14.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4162  -14.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6411  -13.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1578  -14.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6343  -15.2181    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  1  0
 28 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4576794

   ---

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: 374.44

Molecular Weight (Monoisotopic): 374.1743

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.50

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

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