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

ID: ALA4741700

Chembl Id: CHEMBL4741700

PubChem CID: 162646689

Max Phase: Preclinical

Molecular Formula: C24H21N3O6S

Molecular Weight: 479.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C24H21N3O6S/c1-26-15-17(20-8-3-4-9-22(20)26)12-16-10-11-23(33-2)21(13-16)24(28)25-34(31,32)19-7-5-6-18(14-19)27(29)30/h3-11,13-15H,12H2,1-2H3,(H,25,28)

Standard InChI Key:  VGWNZRLILXNWRZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4741700

   ---

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: 479.51

Molecular Weight (Monoisotopic): 479.1151

AlogP: 3.80

#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: 4.18

CX Basic pKa:

CX LogP: 4.62

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.20

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