2-(4-(4-m-tolylphthalazin-1-ylamino)phenyl)acetamide

ID: ALA4527007

PubChem CID: 155544611

Max Phase: Preclinical

Molecular Formula: C23H20N4O

Molecular Weight: 368.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)c1

Standard InChI:  InChI=1S/C23H20N4O/c1-15-5-4-6-17(13-15)22-19-7-2-3-8-20(19)23(27-26-22)25-18-11-9-16(10-12-18)14-21(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)

Standard InChI Key:  FIVIBRJWVHZGDC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   40.0327   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0316   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7396   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4493   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4464   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7378   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7413   -3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7394   -5.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4496   -4.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4467   -4.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0313   -4.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0321   -4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3279   -3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6225   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6256   -4.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3303   -5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7403   -6.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4485   -6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4479   -7.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1552   -7.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8634   -7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8599   -6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1520   -6.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5721   -7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2789   -7.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9876   -7.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2769   -6.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.1526   -1.2566    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
  7 12  2  0
 11  8  2  0
  8  9  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527007

   ---

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: 368.44

Molecular Weight (Monoisotopic): 368.1637

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.24

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.35

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