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

ID: ALA4554497

PubChem CID: 155555988

Max Phase: Preclinical

Molecular Formula: C23H24N4O2

Molecular Weight: 388.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H24N4O2/c1-29-20-8-3-2-5-19(20)22-17-6-4-7-18(17)23(27-26-22)25-16-12-9-15(10-13-16)11-14-21(24)28/h2-3,5,8-10,12-13H,4,6-7,11,14H2,1H3,(H2,24,28)(H,25,27)

Standard InChI Key:  LZNYKORQKLTXIS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   23.9789  -15.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6886  -15.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6858  -14.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9771  -13.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2709  -15.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2721  -14.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4959  -14.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0149  -14.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4939  -15.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9720  -13.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6794  -12.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6760  -11.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9659  -11.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2577  -11.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2646  -12.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3886  -13.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0948  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9787  -16.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6863  -16.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6820  -17.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3888  -17.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976  -17.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0951  -16.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3878  -16.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8057  -17.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5130  -17.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2211  -17.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9284  -17.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2220  -18.7903    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
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554497

   ---

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: 388.47

Molecular Weight (Monoisotopic): 388.1899

AlogP: 3.80

#Rotatable Bonds: 7

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: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -0.76

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