| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205918
Max Phase: Preclinical
Molecular Formula: C16H16N2O2
Molecular Weight: 268.32
Associated Items:
Representations
Canonical SMILES: C#CCn1c(=O)c2cccc3c2n(c1=O)CCC3(C)C
Standard InChI: InChI=1S/C16H16N2O2/c1-4-9-18-14(19)11-6-5-7-12-13(11)17(15(18)20)10-8-16(12,2)3/h1,5-7H,8-10H2,2-3H3
Standard InChI Key: RPRCCFVQQLISOC-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: 268.32 | Molecular Weight (Monoisotopic): 268.1212 | AlogP: 1.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.51 |
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):