ID: ALA5176274

Max Phase: Preclinical

Molecular Formula: C24H20ClN3O6S

Molecular Weight: 513.96

Representations

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C24H20ClN3O6S/c1-27-14-16(18-13-17(28(30)31)8-9-21(18)27)11-15-7-10-22(34-2)19(12-15)24(29)26-35(32,33)23-6-4-3-5-20(23)25/h3-10,12-14H,11H2,1-2H3,(H,26,29)

Standard InChI Key:  IUDWKCBGFBQCEZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 513.96

Molecular Weight (Monoisotopic): 513.0761

AlogP: 4.46

#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: 4.15

CX Basic pKa:

CX LogP: 5.22

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.33

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