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

ID: ALA4515601

PubChem CID: 139532544

Max Phase: Preclinical

Molecular Formula: C22H27NO4S

Molecular Weight: 401.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H27NO4S/c1-27-20-13-15-21(16-14-20)28(25,26)23(19-10-3-2-4-11-19)17-7-12-22(24)18-8-5-6-9-18/h2-4,10-11,13-16,18H,5-9,12,17H2,1H3

Standard InChI Key:  VSNSVXAEVXTUID-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.8037  -19.1297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6248  -19.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6767  -20.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6756  -21.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3877  -21.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1015  -21.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0987  -20.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3860  -19.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8090  -19.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5224  -20.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2285  -19.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9419  -20.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6522  -19.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3656  -20.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6491  -19.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0904  -17.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3801  -17.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6717  -17.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6780  -18.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3888  -19.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9575  -17.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9528  -16.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4575  -21.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2614  -21.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6674  -20.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143  -20.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 28 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515601

   ---

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: 401.53

Molecular Weight (Monoisotopic): 401.1661

AlogP: 4.43

#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: 4.53

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.12

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