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

ID: ALA4743191

Chembl Id: CHEMBL4743191

PubChem CID: 162646580

Max Phase: Preclinical

Molecular Formula: C24H20FN3O6S

Molecular Weight: 497.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1cccc(F)c1

Standard InChI:  InChI=1S/C24H20FN3O6S/c1-27-14-16(20-13-18(28(30)31)7-8-22(20)27)10-15-6-9-23(34-2)21(11-15)24(29)26-35(32,33)19-5-3-4-17(25)12-19/h3-9,11-14H,10H2,1-2H3,(H,26,29)

Standard InChI Key:  IDOQRKNSAFFLSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743191

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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: 497.50

Molecular Weight (Monoisotopic): 497.1057

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 120.54

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.19

CX Basic pKa:

CX LogP: 4.76

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.45

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