| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797309
Max Phase: Preclinical
Molecular Formula: C17H13N3O2
Molecular Weight: 291.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(NC(=O)c2ccc3ccccc3n2)cc1
Standard InChI: InChI=1S/C17H13N3O2/c18-16(21)12-5-8-13(9-6-12)19-17(22)15-10-7-11-3-1-2-4-14(11)20-15/h1-10H,(H2,18,21)(H,19,22)
Standard InChI Key: MHJVTRPCEJDGNW-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: 291.31 | Molecular Weight (Monoisotopic): 291.1008 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.11 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.53 |
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):