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

ID: ALA4586991

PubChem CID: 139532551

Max Phase: Preclinical

Molecular Formula: C24H31NO3S

Molecular Weight: 413.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H31NO3S/c1-20-15-17-23(18-16-20)29(27,28)25(22-12-7-4-8-13-22)19-9-14-24(26)21-10-5-2-3-6-11-21/h4,7-8,12-13,15-18,21H,2-3,5-6,9-11,14,19H2,1H3

Standard InChI Key:  PYVQEZGYIOXZIU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.6663   -3.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178   -5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1324   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -4.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -4.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4211   -4.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010   -3.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6981   -2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0951   -4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873   -4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633   -5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1976   -5.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739   -6.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893   -5.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 27 28  1  0
 20 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4586991

   ---

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: 413.58

Molecular Weight (Monoisotopic): 413.2025

AlogP: 5.51

#Rotatable Bonds: 8

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.09

CX LogD: 6.09

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.18

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