| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4744359
Max Phase: Preclinical
Molecular Formula: C28H24N2O4S
Molecular Weight: 484.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C28H24N2O4S/c1-30-18-22(24-9-5-6-10-26(24)30)15-19-11-14-27(34-2)25(16-19)28(31)29-35(32,33)23-13-12-20-7-3-4-8-21(20)17-23/h3-14,16-18H,15H2,1-2H3,(H,29,31)
Standard InChI Key: LPEYJXLQRLJTKG-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: 484.58 | Molecular Weight (Monoisotopic): 484.1457 | AlogP: 5.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.40 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 4.73 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.83 |
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):