N-(4-Cyclohexyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide

ID: ALA4476860

PubChem CID: 139532541

Max Phase: Preclinical

Molecular Formula: C23H29NO4S

Molecular Weight: 415.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H29NO4S/c1-28-21-14-16-22(17-15-21)29(26,27)24(20-11-6-3-7-12-20)18-8-13-23(25)19-9-4-2-5-10-19/h3,6-7,11-12,14-17,19H,2,4-5,8-10,13,18H2,1H3

Standard InChI Key:  UYMRXMYZHDXHRW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.9489  -11.0857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.7700  -11.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8219  -12.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8208  -13.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5330  -13.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2468  -13.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2439  -12.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5312  -11.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9542  -11.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6676  -12.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3737  -11.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0871  -12.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7974  -11.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5108  -12.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7943  -11.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5110  -13.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2235  -13.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9348  -13.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9291  -12.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2160  -11.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2378  -10.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2356   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5254   -9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8169   -9.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8232  -10.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5340  -11.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1027   -9.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0980   -8.6394    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
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  7  8  1  0
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  8 10  1  0
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 14 16  2  0
 10  2  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476860

   ---

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: 415.56

Molecular Weight (Monoisotopic): 415.1817

AlogP: 4.82

#Rotatable Bonds: 9

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.09

References

1. Chen WC, Simanjuntak Y, Chu LW, Ping YH, Lee YL, Lin YL, Li WS..  (2020)  Benzenesulfonamide Derivatives as Calcium/Calmodulin-Dependent Protein Kinase Inhibitors and Antiviral Agents against Dengue and Zika Virus Infections.,  63  (3): [PMID:31972088] [10.1021/acs.jmedchem.9b01779]

Source

Source(1):

• Scientific Literature