| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197553
Max Phase: Preclinical
Molecular Formula: C18H24N2O4
Molecular Weight: 332.40
Associated Items:
Representations
Canonical SMILES: Cc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2CC(O)CO
Standard InChI: InChI=1S/C18H24N2O4/c1-10-7-13-15-14(11(10)2)18(3,4)5-6-19(15)16(23)17(24)20(13)8-12(22)9-21/h7,12,21-22H,5-6,8-9H2,1-4H3
Standard InChI Key: JTVRJECJJPMKMJ-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: 332.40 | Molecular Weight (Monoisotopic): 332.1736 | AlogP: 0.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | 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):