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

ID: ALA4744359

Chembl Id: CHEMBL4744359

PubChem CID: 162648592

Max Phase: Preclinical

Molecular Formula: C28H24N2O4S

Molecular Weight: 484.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C28H24N2O4S/c1-30-18-22(24-9-5-6-10-26(24)30)15-19-11-14-27(34-2)25(16-19)28(31)29-35(32,33)23-13-12-20-7-3-4-8-21(20)17-23/h3-14,16-18H,15H2,1-2H3,(H,29,31)

Standard InChI Key:  LPEYJXLQRLJTKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744359

   ---

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: 484.58

Molecular Weight (Monoisotopic): 484.1457

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 77.40

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.20

CX Basic pKa:

CX LogP: 5.67

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.83

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