| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208543
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Associated Items:
Representations
Canonical SMILES: CC1(C)CCn2c(=O)c(=O)n(C[C@H](O)[C@@H](O)CO)c3cccc1c32
Standard InChI: InChI=1S/C17H22N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(24)15(18)23)8-12(21)13(22)9-20/h3-5,12-13,20-22H,6-9H2,1-2H3/t12-,13-/m0/s1
Standard InChI Key: PXTNJEXZQVVJFE-STQMWFEESA-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: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: -0.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.22 | CX Basic pKa: | CX LogP: -0.52 | CX LogD: -0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: 0.39 |
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):