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

ID: ALA4556306

PubChem CID: 139532554

Max Phase: Preclinical

Molecular Formula: C24H31NO4S

Molecular Weight: 429.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H31NO4S/c1-29-22-15-17-23(18-16-22)30(27,28)25(21-12-7-4-8-13-21)19-9-14-24(26)20-10-5-2-3-6-11-20/h4,7-8,12-13,15-18,20H,2-3,5-6,9-11,14,19H2,1H3

Standard InChI Key:  MSEGDVOYFLNBPZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.9683  -18.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5638  -19.1916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.3850  -19.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4369  -20.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4357  -21.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1479  -21.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8617  -21.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8589  -20.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1461  -20.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5692  -20.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2825  -20.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9887  -20.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7021  -20.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4124  -20.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1257  -20.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4093  -19.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8527  -18.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8506  -17.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1403  -17.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4319  -17.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4382  -18.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1490  -19.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7177  -17.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7129  -16.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7963  -19.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5844  -20.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0682  -21.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8931  -20.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6757  -21.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4869  -21.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  4  5  2  0
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  2 17  1  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
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 23 24  1  0
 15 25  1  0
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 15 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556306

   ---

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: 429.58

Molecular Weight (Monoisotopic): 429.1974

AlogP: 5.21

#Rotatable Bonds: 9

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.06

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]

2. Raghuvanshi R, Bharate SB..  (2022)  Recent Developments in the Use of Kinase Inhibitors for Management of Viral Infections.,  65  (2.0): [PMID:33539089] [10.1021/acs.jmedchem.0c01467]

3. García-Cárceles J, Caballero E, Gil C, Martínez A..  (2022)  Kinase Inhibitors as Underexplored Antiviral Agents.,  65  (2.0): [PMID:33970631] [10.1021/acs.jmedchem.1c00302]

Source

Source(1):

• Scientific Literature