N-(4-(Adamantan-2-yl)-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide

ID: ALA4585761

PubChem CID: 139532555

Max Phase: Preclinical

Molecular Formula: C27H33NO4S

Molecular Weight: 467.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H33NO4S/c1-32-24-9-11-25(12-10-24)33(30,31)28(23-6-3-2-4-7-23)13-5-8-26(29)27-21-15-19-14-20(17-21)18-22(27)16-19/h2-4,6-7,9-12,19-22,27H,5,8,13-18H2,1H3

Standard InChI Key:  XJGJSVSFXXQBMT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4585761

   ---

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: 467.63

Molecular Weight (Monoisotopic): 467.2130

AlogP: 5.31

#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: 5.19

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.50

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