| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798796
Max Phase: Preclinical
Molecular Formula: C16H12N4O4
Molecular Weight: 324.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)c1
Standard InChI: InChI=1S/C16H12N4O4/c17-15(21)9-2-1-3-11(6-9)18-16(22)14-8-10-7-12(20(23)24)4-5-13(10)19-14/h1-8,19H,(H2,17,21)(H,18,22)
Standard InChI Key: PHTVZKAMMMUGSM-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: 324.30 | Molecular Weight (Monoisotopic): 324.0859 | AlogP: 2.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.72 | CX Basic pKa: | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.88 |
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):