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

ID: ALA4572490

PubChem CID: 155564515

Max Phase: Preclinical

Molecular Formula: C22H22N4O2

Molecular Weight: 374.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nnc(Nc2cccc(CC(N)=O)c2)c2c1CCC2

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

Standard InChI Key:  OULAIGQHIWXPCD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   33.9090  -15.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6187  -15.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6159  -14.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9072  -14.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2010  -15.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2022  -14.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4260  -14.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9450  -15.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4240  -15.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9021  -13.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6095  -13.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6061  -12.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8960  -11.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1879  -12.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1947  -13.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3187  -13.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0249  -12.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9088  -16.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6164  -17.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6121  -17.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3189  -18.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0277  -17.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0252  -17.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3179  -16.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7316  -16.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407  -17.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1470  -16.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4433  -17.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 10  1  0
 11 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4572490

   ---

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: 3.48

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.91

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