| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794259
Max Phase: Preclinical
Molecular Formula: C15H10N2O3S
Molecular Weight: 298.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2s1
Standard InChI: InChI=1S/C15H10N2O3S/c18-15(16-11-4-2-1-3-5-11)14-9-10-8-12(17(19)20)6-7-13(10)21-14/h1-9H,(H,16,18)
Standard InChI Key: VGJQBULWAVUUNC-UHFFFAOYSA-N
Associated Targets(non-human)
Streptococcus mutans 2687 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: 298.32 | Molecular Weight (Monoisotopic): 298.0412 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -2.23 |
References
| 1. Nijampatnam B,Ahirwar P,Pukkanasut P,Womack H,Casals L,Zhang H,Cai X,Michalek SM,Wu H,Velu SE. (2021) Discovery of Potent Inhibitors of Streptococcus mutans Biofilm with Antivirulence Activity., 12 (1): [PMID:33488963] [10.1021/acsmedchemlett.0c00373] |
Source
Source(1):