| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204110
Max Phase: Preclinical
Molecular Formula: C17H24N2O6
Molecular Weight: 352.39
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc(C)c(C)cc21
Standard InChI: InChI=1S/C17H24N2O6/c1-4-18-11-5-9(2)10(3)6-12(11)19(17(25)16(18)24)7-13(21)15(23)14(22)8-20/h5-6,13-15,20-23H,4,7-8H2,1-3H3/t13-,14+,15-/m0/s1
Standard InChI Key: XLPQTMPZZQKYTI-ZNMIVQPWSA-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: 352.39 | Molecular Weight (Monoisotopic): 352.1634 | AlogP: -1.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.92 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: | CX LogP: -0.84 | CX LogD: -0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: 0.09 |
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):