| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203389
Max Phase: Preclinical
Molecular Formula: C24H19F2N3O6S
Molecular Weight: 515.49
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1c(F)cccc1F
Standard InChI: InChI=1S/C24H19F2N3O6S/c1-28-13-15(17-12-16(29(31)32)7-8-21(17)28)10-14-6-9-22(35-2)18(11-14)24(30)27-36(33,34)23-19(25)4-3-5-20(23)26/h3-9,11-13H,10H2,1-2H3,(H,27,30)
Standard InChI Key: KMYLVQXKFRJXJO-UHFFFAOYSA-N
Associated Targets(non-human)
Porphyromonas gingivalis 651 Activities
Fusobacterium nucleatum 386 Activities
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Actinomyces naeslundii 215 Activities
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Streptococcus sanguinis 314 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 515.49 | Molecular Weight (Monoisotopic): 515.0963 | AlogP: 4.08 | #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: 4.00 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 3.96 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.20 |
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):