| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202783
Max Phase: Preclinical
Molecular Formula: C13H14N2O2
Molecular Weight: 230.27
Associated Items:
Representations
Canonical SMILES: CC1(C)CCn2c(=O)c(=O)[nH]c3cccc1c32
Standard InChI: InChI=1S/C13H14N2O2/c1-13(2)6-7-15-10-8(13)4-3-5-9(10)14-11(16)12(15)17/h3-5H,6-7H2,1-2H3,(H,14,16)
Standard InChI Key: HYZQUASFNUIYHW-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: 230.27 | Molecular Weight (Monoisotopic): 230.1055 | AlogP: 1.37 | #Rotatable Bonds: 0 |
| Polar Surface Area: 54.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.46 | CX Basic pKa: | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: 0.16 |
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):