| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201809
Max Phase: Preclinical
Molecular Formula: C15H16N2O4
Molecular Weight: 288.30
Associated Items:
Representations
Canonical SMILES: CC1(C)CCn2c(=O)c(=O)n(CC(=O)O)c3cccc1c32
Standard InChI: InChI=1S/C15H16N2O4/c1-15(2)6-7-16-12-9(15)4-3-5-10(12)17(8-11(18)19)14(21)13(16)20/h3-5H,6-8H2,1-2H3,(H,18,19)
Standard InChI Key: RMDGRFJUBJZPQW-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella enterica 1497 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: 288.30 | Molecular Weight (Monoisotopic): 288.1110 | AlogP: 0.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 0.91 | CX LogD: -2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -0.20 |
References
| 1. Shingare RD, MacMillan JB, Reddy DS.. (2022) Antibiotic natural product hunanamycin A: Lead identification towards anti-Salmonella agents., 236 [PMID:35421661] [10.1016/j.ejmech.2022.114245] |
Source
Source(1):