| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761983
Max Phase: Preclinical
Molecular Formula: C28H23N3O6S
Molecular Weight: 529.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C28H23N3O6S/c1-30-17-21(24-16-22(31(33)34)9-11-26(24)30)13-18-7-12-27(37-2)25(14-18)28(32)29-38(35,36)23-10-8-19-5-3-4-6-20(19)15-23/h3-12,14-17H,13H2,1-2H3,(H,29,32)
Standard InChI Key: KCHMHKCDBQQBIM-UHFFFAOYSA-N
Associated Targets(non-human)
Porphyromonas gingivalis 651 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 529.57 | Molecular Weight (Monoisotopic): 529.1308 | AlogP: 4.96 | #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: 4.20 | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 4.67 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -1.11 |
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):