N-(2,6-difluorophenylsulfonyl)-2-methoxy-5-((1-methyl-5-nitro-1H-indol-3-yl)methyl)benzamide

ID: ALA5203389

PubChem CID: 168292942

Max Phase: Preclinical

Molecular Formula: C24H19F2N3O6S

Molecular Weight: 515.49

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1c(F)cccc1F

Standard InChI:  InChI=1S/C24H19F2N3O6S/c1-28-13-15(17-12-16(29(31)32)7-8-21(17)28)10-14-6-9-22(35-2)18(11-14)24(30)27-36(33,34)23-19(25)4-3-5-20(23)26/h3-9,11-13H,10H2,1-2H3,(H,27,30)

Standard InChI Key:  KMYLVQXKFRJXJO-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  10   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5203389

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 515.49

Molecular Weight (Monoisotopic): 515.0963

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 120.54

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.00

CX Basic pKa: ┄

CX LogP: 4.90

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.20

References

1. Howard KC, Garneau-Tsodikova S..  (2022)  Selective Inhibition of the Periodontal Pathogen Porphyromonas gingivalis by Third-Generation Zafirlukast Derivatives.,  65  (21.0): [PMID:36273428] [10.1021/acs.jmedchem.2c01471]

Source

Source(1):

• Scientific Literature