| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796444
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1cc2cc(OC)ccc2[nH]1
Standard InChI: InChI=1S/C18H16N2O4/c1-23-12-7-8-14-11(9-12)10-16(19-14)17(21)20-15-6-4-3-5-13(15)18(22)24-2/h3-10,19H,1-2H3,(H,20,21)
Standard InChI Key: XJABXLGVMBFVEA-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: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.07 |
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):