ID: ALA4533066

Max Phase: Preclinical

Molecular Formula: C25H24N2O4S

Molecular Weight: 448.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccccc1C

Standard InChI:  InChI=1S/C25H24N2O4S/c1-17-8-4-7-11-24(17)32(29,30)26-25(28)21-15-18(12-13-23(21)31-3)14-19-16-27(2)22-10-6-5-9-20(19)22/h4-13,15-16H,14H2,1-3H3,(H,26,28)

Standard InChI Key:  RKVZKMSWJPWTQT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 448.54

Molecular Weight (Monoisotopic): 448.1457

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 77.40

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.20

CX Basic pKa:

CX LogP: 5.19

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.95

References

1. Thamban Chandrika N, Fosso MY, Alimova Y, May A, Gonzalez OA, Garneau-Tsodikova S..  (2019)  Novel zafirlukast derivatives exhibit selective antibacterial activity against Porphyromonas gingivalis.,  10  (6): [PMID:31303990] [10.1039/C9MD00074G]

2. 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