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

ID: ALA4543380

PubChem CID: 155510576

Max Phase: Preclinical

Molecular Formula: C22H21FN4O2

Molecular Weight: 392.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)c(F)c2)c2c1CCC2

Standard InChI:  InChI=1S/C22H21FN4O2/c1-29-19-8-3-2-5-17(19)21-15-6-4-7-16(15)22(27-26-21)25-14-10-9-13(11-20(24)28)18(23)12-14/h2-3,5,8-10,12H,4,6-7,11H2,1H3,(H2,24,28)(H,25,27)

Standard InChI Key:  YTURVZFMDGSREF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   26.2616   -8.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4383   -5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1479   -5.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1451   -4.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4365   -4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7302   -5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7314   -4.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9552   -4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4742   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9533   -5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4313   -3.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1388   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1353   -2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4252   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7171   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7240   -3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8479   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5542   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4381   -6.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1457   -7.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1413   -7.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8481   -8.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5569   -7.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5545   -7.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8471   -6.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9723   -7.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6805   -8.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9714   -7.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8475   -9.1966    0.0000 F   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
 22 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4543380

   ---

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: 392.43

Molecular Weight (Monoisotopic): 392.1649

AlogP: 3.55

#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: 3.31

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.24

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