| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170709
Max Phase: Preclinical
Molecular Formula: C20H16N2O8
Molecular Weight: 412.35
Associated Items:
Representations
Canonical SMILES: COc1cc(C2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c([N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C20H16N2O8/c1-26-14-4-10(13(22(24)25)6-15(14)27-2)18-9-3-16-17(30-8-29-16)5-11(9)21-12-7-28-20(23)19(12)18/h3-6,18,21H,7-8H2,1-2H3
Standard InChI Key: ZABWNNGCLQQWAY-UHFFFAOYSA-N
Associated Targets(non-human)
Porphyromonas gingivalis 651 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 412.35 | Molecular Weight (Monoisotopic): 412.0907 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.39 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -0.24 |
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):