2-(4-methoxyphenyl)sulfonylisoindoline-1,3-dione

ID: ALA4868200

PubChem CID: 86167049

Max Phase: Preclinical

Molecular Formula: C15H11NO5S

Molecular Weight: 317.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C15H11NO5S/c1-21-10-6-8-11(9-7-10)22(19,20)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3

Standard InChI Key:  FPVSGYOODONUGT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.7752  -17.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898  -18.1722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688  -17.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580  -19.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123  -18.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494  -17.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481  -17.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375  -19.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964  -18.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199  -19.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257  -20.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075  -19.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800  -19.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728  -18.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130  -20.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404  -21.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421  -19.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897  -18.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903  -18.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424  -18.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996  -19.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984  -19.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
 17  4  1  0
  4  5  1  0
  5  6  1  0
  6 18  1  0
  6  7  2  0
  4  8  2  0
  5  2  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868200

   2-(4-Methoxyphenyl)sulfonylisoindole-1,3-dione

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: 317.32

Molecular Weight (Monoisotopic): 317.0358

AlogP: 1.68

#Rotatable Bonds: 3

Polar Surface Area: 80.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.80

References

1. Parsons WH, Rutland NT, Crainic JA, Cardozo JM, Chow AS, Andrews CL, Sheehan BK..  (2021)  Development of succinimide-based inhibitors for the mitochondrial rhomboid protease PARL.,  49  [PMID:34311087] [10.1016/j.bmcl.2021.128290]

Source

Source(1):

• Scientific Literature