| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4779644
Max Phase: Preclinical
Molecular Formula: C24H21FN2O4S
Molecular Weight: 452.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C24H21FN2O4S/c1-27-15-17(20-5-3-4-6-22(20)27)13-16-7-12-23(31-2)21(14-16)24(28)26-32(29,30)19-10-8-18(25)9-11-19/h3-12,14-15H,13H2,1-2H3,(H,26,28)
Standard InChI Key: VBFUROZLJVXTJD-UHFFFAOYSA-N
Associated Targets(non-human)
Porphyromonas gingivalis 651 Activities
Actinomyces naeslundii 215 Activities
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Aggregatibacter actinomycetemcomitans 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Streptococcus sanguinis 314 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Veillonella parvula 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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: 452.51 | Molecular Weight (Monoisotopic): 452.1206 | AlogP: 4.04 | #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: 4.82 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.05 |
References
| 1. 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):