SID22407018

ID: ALA3208063

PubChem CID: 2337437

Max Phase: Preclinical

Molecular Formula: C24H19N3O5

Molecular Weight: 429.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C24H19N3O5/c1-2-32-24(29)16-10-12-19(13-11-16)26-15-18-6-3-4-9-21(18)22(26)25-23(28)17-7-5-8-20(14-17)27(30)31/h3-14H,2,15H2,1H3/b25-22+

Standard InChI Key:  QUWVAHHVWLTBFI-YYDJUVGSSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0135   -3.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562   -0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -8.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -6.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -7.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -3.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -6.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -7.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2186    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
  2 28  1  0
  2 31  1  0
  3 28  2  0
  4  8  1  0
  5  8  2  0
  6  9  1  0
  6 12  1  0
  6 13  1  0
  7  9  2  0
  7 15  1  0
  8 26  1  0
  9 10  1  0
 10 11  1  0
 10 14  2  0
 11 12  1  0
 11 16  2  0
 13 17  2  0
 13 18  1  0
 14 20  1  0
 15 19  1  0
 16 22  1  0
 17 23  1  0
 18 24  2  0
 19 25  1  0
 19 27  2  0
 20 22  2  0
 21 23  2  0
 21 24  1  0
 21 28  1  0
 25 26  2  0
 26 29  1  0
 27 30  1  0
 29 30  2  0
 31 32  1  0
M  CHG  2   4  -1   8   1
M  END

Alternative Forms

1. Parent:

   

   ALA3208063

   ethyl 4-[3-(3-nitrobenzoyl)imino-1H-isoindol-2-yl]benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.43

Molecular Weight (Monoisotopic): 429.1325

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 102.11

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.30

CX Basic pKa: 0.40

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays