| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208161
Max Phase: Preclinical
Molecular Formula: C16H20N2O4
Molecular Weight: 304.35
Associated Items:
Representations
Canonical SMILES: CC1(C)CCn2c(=O)c(=O)n(CC(O)CO)c3cccc1c32
Standard InChI: InChI=1S/C16H20N2O4/c1-16(2)6-7-17-13-11(16)4-3-5-12(13)18(8-10(20)9-19)15(22)14(17)21/h3-5,10,19-20H,6-9H2,1-2H3
Standard InChI Key: DLZFBLHHLWCLCL-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: 304.35 | Molecular Weight (Monoisotopic): 304.1423 | AlogP: 0.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 0.11 | CX LogD: 0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: 0.13 |
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):