1-(4-phenylphenyl)sulfonylpyrrolidine-2,5-dione

ID: ALA4859980

PubChem CID: 164617594

Max Phase: Preclinical

Molecular Formula: C16H13NO4S

Molecular Weight: 315.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCC(=O)N1S(=O)(=O)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C16H13NO4S/c18-15-10-11-16(19)17(15)22(20,21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2

Standard InChI Key:  KYCWBGVSQSFKED-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   32.6835   -2.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8981   -2.9716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4771   -2.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8663   -4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1207   -3.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4577   -2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4565   -1.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3459   -4.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0491   -4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7980   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5047   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3283   -4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9341   -4.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7158   -4.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8883   -3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2811   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3197   -5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1456   -5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7502   -6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5292   -6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7001   -5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0941   -4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
  6  7  2  0
  4  8  2  0
  9 10  1  0
  5  2  1  0
  2 11  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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4859980

   ---

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: 315.35

Molecular Weight (Monoisotopic): 315.0565

AlogP: 2.19

#Rotatable Bonds: 3

Polar Surface Area: 71.52

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.82

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