N,N-dibenzyl-2-(4-(N-isobutylsulfamoyl)phenoxy)acetamide

ID: ALA4434895

PubChem CID: 126200721

Max Phase: Preclinical

Molecular Formula: C26H30N2O4S

Molecular Weight: 466.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C26H30N2O4S/c1-21(2)17-27-33(30,31)25-15-13-24(14-16-25)32-20-26(29)28(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23/h3-16,21,27H,17-20H2,1-2H3

Standard InChI Key:  CJJPIMDYJRXNIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   34.5209  -18.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1125  -19.6667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.9373  -19.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2527  -18.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2516  -19.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664  -19.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6828  -19.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6800  -18.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9646  -18.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3929  -18.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1089  -18.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8219  -18.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1121  -19.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8280  -19.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8296  -20.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5447  -20.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2586  -20.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2528  -19.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5371  -19.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5379  -18.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8188  -17.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2508  -18.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9668  -18.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9670  -19.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822  -19.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3961  -19.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3904  -18.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6746  -18.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1168  -20.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8335  -20.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8379  -21.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5545  -22.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1255  -22.1419    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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 12 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26  2  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4434895

   ---

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: 466.60

Molecular Weight (Monoisotopic): 466.1926

AlogP: 4.23

#Rotatable Bonds: 11

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.43

CX Basic pKa: ┄

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.32

References

1. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL..  (2019)  High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity.,  164  [PMID:30597326] [10.1016/j.ejmech.2018.12.051]

2. Wu DM, Wang YJ, Fan SH, Zhang ZF, Shan Q, Lu J, Chen GQ, Zheng YL..  (2019)  High-throughput screening of novel pyruvate dehydrogenase kinases inhibitors and biological evaluation of their in vitro and in vivo antiproliferative activity.,  164  [PMID:30597326] [10.1016/j.ejmech.2018.12.051]

Source

Source(1):

• Scientific Literature