| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798054
Max Phase: Preclinical
Molecular Formula: C17H15N3O3
Molecular Weight: 309.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C(=O)Nc3ccccc3C(N)=O)cc2c1
Standard InChI: InChI=1S/C17H15N3O3/c1-23-11-6-7-13-10(8-11)9-15(19-13)17(22)20-14-5-3-2-4-12(14)16(18)21/h2-9,19H,1H3,(H2,18,21)(H,20,22)
Standard InChI Key: PKIOFTAFKABDPC-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: 309.33 | Molecular Weight (Monoisotopic): 309.1113 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.25 |
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):