N-(4-fluorophenyl)sulfonyl-5-(1H-indol-3-ylmethyl)-2-methoxy-benzamide

ID: ALA4754614

PubChem CID: 162654370

Max Phase: Preclinical

Molecular Formula: C23H19FN2O4S

Molecular Weight: 438.48

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2c[nH]c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H19FN2O4S/c1-30-22-11-6-15(12-16-14-25-21-5-3-2-4-19(16)21)13-20(22)23(27)26-31(28,29)18-9-7-17(24)8-10-18/h2-11,13-14,25H,12H2,1H3,(H,26,27)

Standard InChI Key:  ITTFSBUWMVJGSB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.6716   -3.5907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -2.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0860   -7.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4261   -4.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0783   -3.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4743   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0764   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7208   -2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751   -2.9035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4754614

    ---

Associated Targets(non-human)

Porphyromonas gingivalis (651 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: 438.48Molecular Weight (Monoisotopic): 438.1050AlogP: 4.03#Rotatable Bonds: 6
Polar Surface Area: 88.26Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.20CX Basic pKa: CX LogP: 4.60CX LogD: 3.66
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.48Np Likeness Score: -0.92

References

1. Howard KC,Gonzalez OA,Garneau-Tsodikova S.  (2020)  Second Generation of Zafirlukast Derivatives with Improved Activity against the Oral Pathogen Porphyromonas gingivalis.,  11  (10): [PMID:33062172] [10.1021/acsmedchemlett.9b00614]

Source