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

ID: ALA4527096

PubChem CID: 139532548

Max Phase: Preclinical

Molecular Formula: C23H22FNO4S

Molecular Weight: 427.50

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(=O)c2ccc(F)cc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H22FNO4S/c1-29-21-13-15-22(16-14-21)30(27,28)25(20-6-3-2-4-7-20)17-5-8-23(26)18-9-11-19(24)12-10-18/h2-4,6-7,9-16H,5,8,17H2,1H3

Standard InChI Key:  QUGXMUSKMLGUCY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4527096

    ---

Associated Targets(Human)

BE(2)-C (181 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

dengue virus type 2 (2400 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 427.50Molecular Weight (Monoisotopic): 427.1254AlogP: 4.69#Rotatable Bonds: 9
Polar Surface Area: 63.68Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.43CX LogD: 4.43
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.46Np Likeness Score: -1.42

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