N-(4-Cycloheptyl-4-oxobutyl)-4-methoxy-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzenesulfonamide

ID: ALA4547557

PubChem CID: 139532547

Max Phase: Preclinical

Molecular Formula: C28H37NO4S

Molecular Weight: 483.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccc3c(c2)CCCC3)cc1

Standard InChI:  InChI=1S/C28H37NO4S/c1-33-26-16-18-27(19-17-26)34(31,32)29(25-15-14-22-9-6-7-12-24(22)21-25)20-8-13-28(30)23-10-4-2-3-5-11-23/h14-19,21,23H,2-13,20H2,1H3

Standard InChI Key:  LZSYOIRSUFMVMD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4547557

   ---

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: 483.67

Molecular Weight (Monoisotopic): 483.2443

AlogP: 6.09

#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: 6.87

CX LogD: 6.87

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.95

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