N-(3-fluorophenyl)sulfonyl-2-methoxy-5-[(1-methylindol-3-yl)methyl]benzamide

ID: ALA4742139

Chembl Id: CHEMBL4742139

PubChem CID: 162647428

Max Phase: Preclinical

Molecular Formula: C24H21FN2O4S

Molecular Weight: 452.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1cccc(F)c1

Standard InChI:  InChI=1S/C24H21FN2O4S/c1-27-15-17(20-8-3-4-9-22(20)27)12-16-10-11-23(31-2)21(13-16)24(28)26-32(29,30)19-7-5-6-18(25)14-19/h3-11,13-15H,12H2,1-2H3,(H,26,28)

Standard InChI Key:  RMLFAFVUZKTTDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742139

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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: 452.51

Molecular Weight (Monoisotopic): 452.1206

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 77.40

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.19

CX Basic pKa:

CX LogP: 4.82

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.19

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

Source(1):

• Scientific Literature