| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741947
Max Phase: Preclinical
Molecular Formula: C27H22N2O4S
Molecular Weight: 470.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2c[nH]c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C27H22N2O4S/c1-33-26-13-10-18(14-21-17-28-25-9-5-4-8-23(21)25)15-24(26)27(30)29-34(31,32)22-12-11-19-6-2-3-7-20(19)16-22/h2-13,15-17,28H,14H2,1H3,(H,29,30)
Standard InChI Key: ZKHUOVAOWZJITL-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: 470.55 | Molecular Weight (Monoisotopic): 470.1300 | AlogP: 5.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.26 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 4.50 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.70 |
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):