| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267965
Max Phase: Preclinical
Molecular Formula: C16H18O4
Molecular Weight: 274.32
Associated Items:
Representations
Canonical SMILES: C=C[C@@]12CCC(=O)C(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](O)C2
Standard InChI: InChI=1S/C16H18O4/c1-4-16-6-5-10(17)8(2)13(16)14-12(11(18)7-16)9(3)15(19)20-14/h4,11-14,18H,1-3,5-7H2/t11-,12+,13+,14-,16-/m0/s1
Standard InChI Key: GOMJJGGEESFAIU-ADVQIIOHSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 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: 274.32 | Molecular Weight (Monoisotopic): 274.1205 | AlogP: 1.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: 2.98 |
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):