| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273287
Max Phase: Preclinical
Molecular Formula: C19H32O5
Molecular Weight: 340.46
Associated Items:
Representations
Canonical SMILES: CC/C=C(C)\C=C\CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
Standard InChI: InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-12-19(22-5)14-16(3)17(23-24-19)13-18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10-/t16-,17-,19+/m0/s1
Standard InChI Key: MMZGNYMATSQASW-FUHJJABMSA-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: 340.46 | Molecular Weight (Monoisotopic): 340.2250 | AlogP: 4.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.27 | Np Likeness Score: 2.88 |
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):