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

ID: ALA4572769

PubChem CID: 139532545

Max Phase: Preclinical

Molecular Formula: C30H41NO4S

Molecular Weight: 511.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccc(C3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C30H41NO4S/c1-35-28-19-21-29(22-20-28)36(33,34)31(23-9-14-30(32)26-12-5-2-3-6-13-26)27-17-15-25(16-18-27)24-10-7-4-8-11-24/h15-22,24,26H,2-14,23H2,1H3

Standard InChI Key:  YENJHPHZTUCDLE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572769

   ---

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: 511.73

Molecular Weight (Monoisotopic): 511.2756

AlogP: 7.26

#Rotatable Bonds: 10

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.53

CX LogD: 7.53

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -0.86

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