| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290714
Max Phase: Preclinical
Molecular Formula: C18H30O5
Molecular Weight: 326.43
Associated Items:
Representations
Canonical SMILES: CC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)O)OO1
Standard InChI: InChI=1S/C18H30O5/c1-5-9-14(2)10-7-6-8-11-18(21-4)13-15(3)16(22-23-18)12-17(19)20/h7,9-10,15-16H,5-6,8,11-13H2,1-4H3,(H,19,20)/b10-7+,14-9+/t15-,16-,18+/m0/s1
Standard InChI Key: QNOFULCIJFKVRY-OOIJTMEYSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 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: 326.43 | Molecular Weight (Monoisotopic): 326.2093 | AlogP: 4.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.35 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 1.50 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: 3.06 |
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):