ID: ALA4435400

Max Phase: Preclinical

Molecular Formula: C25H23N3O6S

Molecular Weight: 493.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccccc1C

Standard InChI:  InChI=1S/C25H23N3O6S/c1-16-6-4-5-7-24(16)35(32,33)26-25(29)21-13-17(8-11-23(21)34-3)12-18-15-27(2)22-10-9-19(28(30)31)14-20(18)22/h4-11,13-15H,12H2,1-3H3,(H,26,29)

Standard InChI Key:  PNYDUTZIIVZLRG-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: 493.54

Molecular Weight (Monoisotopic): 493.1308

AlogP: 4.11

#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: 4.20

CX Basic pKa:

CX LogP: 5.13

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.24

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]

Source

Source(1):

• Scientific Literature