| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799775
Max Phase: Preclinical
Molecular Formula: C19H15NO3
Molecular Weight: 305.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1
Standard InChI: InChI=1S/C19H15NO3/c1-23-19(22)14-8-4-9-15(12-14)20-18(21)17-11-5-7-13-6-2-3-10-16(13)17/h2-12H,1H3,(H,20,21)
Standard InChI Key: LGBXSTSMSZXOKV-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: 305.33 | Molecular Weight (Monoisotopic): 305.1052 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.17 |
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):