ID: ALA5185645

Max Phase: Preclinical

Molecular Formula: C27H26N4O8S

Molecular Weight: 566.59

Representations

Canonical SMILES:  COc1ccc(Cc2cn(CC(C)C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C27H26N4O8S/c1-17(2)15-29-16-19(23-14-21(31(35)36)7-10-25(23)29)12-18-4-11-26(39-3)24(13-18)27(32)28-40(37,38)22-8-5-20(6-9-22)30(33)34/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,28,32)

Standard InChI Key:  FZSZUGQRCQCCFY-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: 566.59

Molecular Weight (Monoisotopic): 566.1471

AlogP: 4.83

#Rotatable Bonds: 10

Polar Surface Area: 163.68

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.18

CX Basic pKa:

CX LogP: 5.80

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.14

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