| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290964
Max Phase: Preclinical
Molecular Formula: C21H32O4
Molecular Weight: 348.48
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H](OC(C)=O)[C@H]2CC=C3[C@](C)(CC[C@]3(O)C(C)C)C[C@]12O
Standard InChI: InChI=1S/C21H32O4/c1-13(2)20(23)11-10-19(5)12-21(24)14(3)6-8-17(25-15(4)22)16(21)7-9-18(19)20/h9,13,16-17,23-24H,3,6-8,10-12H2,1-2,4-5H3/t16-,17-,19-,20+,21+/m1/s1
Standard InChI Key: XOWFFSZGRWKZLS-LPOYBJAFSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 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: 348.48 | Molecular Weight (Monoisotopic): 348.2301 | AlogP: 3.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 2.56 |
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):