| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268769
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Associated Items:
Representations
Canonical SMILES: C=C1CO[C@H]2/C=C(\C)CC[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@]12O
Standard InChI: InChI=1S/C20H30O3/c1-14-6-5-10-19(4)17(23-19)8-7-15(2)12-18-20(21,11-9-14)16(3)13-22-18/h6,12,17-18,21H,3,5,7-11,13H2,1-2,4H3/b14-6+,15-12+/t17-,18-,19-,20+/m0/s1
Standard InChI Key: LLQFTUZILJEPRG-SHUXGIFKSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Trypanosoma brucei brucei 13300 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.08 | #Rotatable Bonds: 0 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: 3.17 |
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):