| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201726
Max Phase: Preclinical
Molecular Formula: C20H28N2O5
Molecular Weight: 376.45
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](Cn2c(=O)n3c4c(cccc42)C(C)(C)CC3)[C@@H](OC)[C@H]1OC
Standard InChI: InChI=1S/C20H28N2O5/c1-20(2)9-10-21-15-12(20)7-6-8-13(15)22(19(21)23)11-14-16(24-3)17(25-4)18(26-5)27-14/h6-8,14,16-18H,9-11H2,1-5H3/t14-,16-,17-,18-/m1/s1
Standard InChI Key: GWWWBMAXUCOMNN-VDHUWJSZSA-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: 376.45 | Molecular Weight (Monoisotopic): 376.1998 | AlogP: 1.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: 0.75 |
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):