| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208145
Max Phase: Preclinical
Molecular Formula: C19H19N3O2
Molecular Weight: 321.38
Associated Items:
Representations
Canonical SMILES: CC1(C)CCn2c(=O)c(=O)n(Cc3ccccn3)c3cccc1c32
Standard InChI: InChI=1S/C19H19N3O2/c1-19(2)9-11-21-16-14(19)7-5-8-15(16)22(18(24)17(21)23)12-13-6-3-4-10-20-13/h3-8,10H,9,11-12H2,1-2H3
Standard InChI Key: HSTORFHDBYJYGQ-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: 321.38 | Molecular Weight (Monoisotopic): 321.1477 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.12 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.81 |
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):