N-(4-Cycloheptyl-4-oxobutyl)-N-cyclohexyl-4-methoxybenzenesulfonamide

ID: ALA4586079

PubChem CID: 139532552

Max Phase: Preclinical

Molecular Formula: C24H37NO4S

Molecular Weight: 435.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)C2CCCCC2)cc1

Standard InChI:  InChI=1S/C24H37NO4S/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/h15-18,20-21H,2-14,19H2,1H3

Standard InChI Key:  STUONSDRYSHERF-UHFFFAOYSA-N

Molfile:  

 
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   15.7140   -1.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7092   -0.6697    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:

   

   ALA4586079

   ---

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: 435.63

Molecular Weight (Monoisotopic): 435.2443

AlogP: 5.34

#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: 5.56

CX LogD: 5.56

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.93

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