2-(4-(4-(3-methoxyphenyl)phthalazin-1-ylamino)phenyl)acetamide

ID: ALA4575109

PubChem CID: 155560845

Max Phase: Preclinical

Molecular Formula: C23H20N4O2

Molecular Weight: 384.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)c1

Standard InChI:  InChI=1S/C23H20N4O2/c1-29-18-6-4-5-16(14-18)22-19-7-2-3-8-20(19)23(27-26-22)25-17-11-9-15(10-12-17)13-21(24)28/h2-12,14H,13H2,1H3,(H2,24,28)(H,25,27)

Standard InChI Key:  SXLKIEBNHPLAEA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.1686   -1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1674   -2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8755   -3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5823   -1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8753   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5855   -5.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5825   -4.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1672   -5.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1680   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4638   -3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7583   -4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7614   -5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4662   -5.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8762   -6.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843   -6.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838   -7.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2911   -8.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9993   -7.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9958   -6.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2879   -6.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7080   -8.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4147   -7.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1234   -8.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4128   -6.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2885   -1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9977   -1.9432    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
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4575109

   ---

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: 384.44

Molecular Weight (Monoisotopic): 384.1586

AlogP: 4.08

#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: 3.18

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.16

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