| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283742
Max Phase: Preclinical
Molecular Formula: C31H46N2O9
Molecular Weight: 590.71
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)CC
Standard InChI: InChI=1S/C31H46N2O9/c1-6-8-9-10-11-12-14-23-28(42-25(35)17-19(3)7-2)21(5)41-31(39)26(20(4)40-30(23)38)33-29(37)22-15-13-16-24(27(22)36)32-18-34/h13,15-16,18-21,23,26,28,36H,6-12,14,17H2,1-5H3,(H,32,34)(H,33,37)/t19?,20-,21+,23-,26+,28+/m1/s1
Standard InChI Key: CDFNJMJLDGPTSM-YHNROVSYSA-N
Associated Targets(non-human)
Western equine encephalitis virus 28 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: 590.71 | Molecular Weight (Monoisotopic): 590.3203 | AlogP: 4.65 | #Rotatable Bonds: 15 |
| Polar Surface Area: 157.33 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.51 | CX Basic pKa: | CX LogP: 6.28 | CX LogD: 6.04 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.09 | Np Likeness Score: 0.95 |
References
| 1. Yi M, Lin S, Zhang B, Jin H, Ding L.. (2020) Antiviral potential of natural products from marine microbes., 207 [PMID:32937282] [10.1016/j.ejmech.2020.112790] |
Source
Source(1):