tert-butyl 4-(2-(4-chlorophenylsulfonamido)-4-(3,6-dioxocyclohexa-1,4-dienyl)benzyl)piperazine-1-carboxylate

ID: ALA4645963

PubChem CID: 156019207

Max Phase: Preclinical

Molecular Formula: C28H30ClN3O6S

Molecular Weight: 572.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(Cc2ccc(C3=CC(=O)C=CC3=O)cc2NS(=O)(=O)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C28H30ClN3O6S/c1-28(2,3)38-27(35)32-14-12-31(13-15-32)18-20-5-4-19(24-17-22(33)8-11-26(24)34)16-25(20)30-39(36,37)23-9-6-21(29)7-10-23/h4-11,16-17,30H,12-15,18H2,1-3H3

Standard InChI Key:  PQMPTOIHJKSFJJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   42.1106  -15.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5272  -16.2576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   42.9395  -15.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6718  -15.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6706  -16.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3855  -16.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1018  -16.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0990  -15.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3836  -15.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9594  -16.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2455  -16.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5329  -16.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5279  -17.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2419  -17.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9607  -17.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2481  -15.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2384  -18.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8118  -15.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8170  -16.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2458  -16.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8088  -14.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5216  -13.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0927  -13.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0896  -12.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8025  -12.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5186  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2409  -17.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9585  -17.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6783  -17.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6759  -16.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9576  -16.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7994  -11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5123  -11.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0834  -11.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2282  -11.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9412  -11.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2314  -12.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9397  -12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3931  -17.9131    0.0000 Cl  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
 19  2  1  0
  2 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 22 26  1  0
 24 25  1  0
 25 26  1  0
 20 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 20  1  0
 25 32  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 29 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4645963

   ---

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: 572.08

Molecular Weight (Monoisotopic): 571.1544

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 113.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.62

CX Basic pKa: 4.04

CX LogP: 4.47

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.51

Np Likeness Score: -0.94

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