| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197162
Max Phase: Preclinical
Molecular Formula: C18H24N2O6
Molecular Weight: 364.40
Associated Items:
Representations
Canonical SMILES: CC1(C)CCn2c(=O)c(OC[C@H](O)[C@H](O)[C@H](O)CO)nc3cccc1c32
Standard InChI: InChI=1S/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m1/s1
Standard InChI Key: NHSUXRLXAFEXSH-VNHYZAJKSA-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: 364.40 | Molecular Weight (Monoisotopic): 364.1634 | AlogP: -0.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 0.55 |
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):