| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788215
Max Phase: Preclinical
Molecular Formula: C24H20N4O8S
Molecular Weight: 524.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C24H20N4O8S/c1-26-14-16(20-13-18(28(32)33)7-8-22(20)26)10-15-6-9-23(36-2)21(11-15)24(29)25-37(34,35)19-5-3-4-17(12-19)27(30)31/h3-9,11-14H,10H2,1-2H3,(H,25,29)
Standard InChI Key: RRBADIQNVGUNGF-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: 524.51 | Molecular Weight (Monoisotopic): 524.1002 | AlogP: 3.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 163.68 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.18 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -1.17 |
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):