| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4741700
Max Phase: Preclinical
Molecular Formula: C24H21N3O6S
Molecular Weight: 479.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C24H21N3O6S/c1-26-15-17(20-8-3-4-9-22(20)26)12-16-10-11-23(33-2)21(13-16)24(28)25-34(31,32)19-7-5-6-18(14-19)27(29)30/h3-11,13-15H,12H2,1-2H3,(H,25,28)
Standard InChI Key: VGWNZRLILXNWRZ-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: 479.51 | Molecular Weight (Monoisotopic): 479.1151 | AlogP: 3.80 | #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: 4.18 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 3.68 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.20 |
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):