| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181806
Max Phase: Preclinical
Molecular Formula: C20H14N2O7
Molecular Weight: 394.34
Associated Items:
Representations
Canonical SMILES: O=C1OCC2=C1C(c1cc3c(cc1[N+](=O)[O-])COC3)c1cc3c(cc1N2)OCO3
Standard InChI: InChI=1S/C20H14N2O7/c23-20-19-14(7-27-20)21-13-4-17-16(28-8-29-17)3-11(13)18(19)12-1-9-5-26-6-10(9)2-15(12)22(24)25/h1-4,18,21H,5-8H2
Standard InChI Key: ZSVBOWDUTFYTKH-UHFFFAOYSA-N
Associated Targets(non-human)
Porphyromonas gingivalis 651 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 394.34 | Molecular Weight (Monoisotopic): 394.0801 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 109.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.29 |
References
| 1. Silva JG, de Miranda AS, Ismail FMD, Barbosa LCA.. (2022) Synthesis and medicinal chemistry of tetronamides: Promising agrochemicals and antitumoral compounds., 67 [PMID:35598527] [10.1016/j.bmc.2022.116815] |
Source
Source(1):