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

ID: ALA4583831

PubChem CID: 139532553

Max Phase: Preclinical

Molecular Formula: C21H25NO4S

Molecular Weight: 387.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H25NO4S/c1-26-19-12-14-20(15-13-19)27(24,25)22(18-9-3-2-4-10-18)16-6-11-21(23)17-7-5-8-17/h2-4,9-10,12-15,17H,5-8,11,16H2,1H3

Standard InChI Key:  MPLYDNKSSFKNQI-UHFFFAOYSA-N

Molfile:  

 
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    7.0450  -18.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969  -19.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958  -20.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079  -20.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2292  -19.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426  -19.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487  -19.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8003  -16.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919  -17.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982  -18.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090  -18.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777  -16.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730  -16.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027  -20.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942  -20.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5768  -19.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4583831

   ---

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: 387.50

Molecular Weight (Monoisotopic): 387.1504

AlogP: 4.04

#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: 4.08

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.14

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