| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269329
Max Phase: Preclinical
Molecular Formula: C15H10O11S
Molecular Weight: 398.30
Associated Items:
Representations
Canonical SMILES: O=c1c(O)c(-c2cc(O)c(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12
Standard InChI: InChI=1S/C15H10O11S/c16-6-3-7(17)11-9(4-6)25-15(14(21)13(11)20)5-1-8(18)12(19)10(2-5)26-27(22,23)24/h1-4,16-19,21H,(H,22,23,24)
Standard InChI Key: GPCOUFLSTJRZHJ-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 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: 398.30 | Molecular Weight (Monoisotopic): 397.9944 | AlogP: 1.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 194.96 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.71 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: -1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: 1.81 |
References
| 1. Cockram PE, Smith TK.. (2018) Active Natural Product Scaffolds against Trypanosomatid Parasites: A Review., 81 (9): [PMID:30234295] [10.1021/acs.jnatprod.8b00159] |
Source
Source(1):