N-(5-(3,6-dioxocyclohexa-1,4-dienyl)-2-(pyrrolidin-1-ylmethyl)phenyl)-4-methoxybenzenesulfonamide

ID: ALA4648318

PubChem CID: 156021418

Max Phase: Preclinical

Molecular Formula: C24H24N2O5S

Molecular Weight: 452.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2cc(C3=CC(=O)C=CC3=O)ccc2CN2CCCC2)cc1

Standard InChI:  InChI=1S/C24H24N2O5S/c1-31-20-7-9-21(10-8-20)32(29,30)25-23-14-17(22-15-19(27)6-11-24(22)28)4-5-18(23)16-26-12-2-3-13-26/h4-11,14-15,25H,2-3,12-13,16H2,1H3

Standard InChI Key:  DQTXBDPNXDEVFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.2206  -26.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6373  -27.6871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0496  -26.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7817  -26.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7806  -27.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4953  -28.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2118  -27.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2090  -26.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4935  -26.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0693  -28.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3554  -27.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6426  -28.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378  -28.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3517  -29.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706  -28.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580  -26.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483  -30.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9218  -26.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9268  -28.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9187  -25.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5809  -25.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3231  -24.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4980  -24.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2462  -25.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3558  -28.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3524  -28.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0667  -29.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7815  -28.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7775  -28.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0627  -27.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4972  -29.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2104  -28.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  1  0
 10 15  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  5 10  1  0
 11 16  2  0
 14 17  2  0
  8 18  1  0
  7 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 19  2  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648318

   ---

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: 452.53

Molecular Weight (Monoisotopic): 452.1406

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 92.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.87

CX Basic pKa: 6.21

CX LogP: 3.25

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -0.61

References

1. Hou Z, Min W, Zhang R, Niu A, Li Y, Cao L, Han J, Luo C, Yang P, Ding H..  (2020)  Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors.,  30  (9): [PMID:32173197] [10.1016/j.bmcl.2020.127061]

Source

Source(1):

• Scientific Literature