| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206061
Max Phase: Preclinical
Molecular Formula: C20H23N5O4
Molecular Weight: 397.44
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cn1cc(Cn2c(=O)c3cccc4c3n(c2=O)CCC4(C)C)nn1
Standard InChI: InChI=1S/C20H23N5O4/c1-4-29-16(26)12-23-10-13(21-22-23)11-25-18(27)14-6-5-7-15-17(14)24(19(25)28)9-8-20(15,2)3/h5-7,10H,4,8-9,11-12H2,1-3H3
Standard InChI Key: RBZWLKDOSVNGCY-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: 397.44 | Molecular Weight (Monoisotopic): 397.1750 | AlogP: 1.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.01 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.11 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.17 |
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):