| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559835
Max Phase: Preclinical
Molecular Formula: C25H30O7
Molecular Weight: 442.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C=O)[C@H](COC(=O)CC(C)C)C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C25H30O7/c1-15(2)10-24(29)32-14-19(16(3)13-26)25(17-6-8-20(27)22(11-17)30-4)18-7-9-21(28)23(12-18)31-5/h6-9,11-13,15,19,25,27-28H,3,10,14H2,1-2,4-5H3/t19-/m0/s1
Standard InChI Key: QOZYOXIIMYYKQL-IBGZPJMESA-N
Associated Targets(non-human)
Trypanosoma congolense 178 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 442.51 | Molecular Weight (Monoisotopic): 442.1992 | AlogP: 4.21 | #Rotatable Bonds: 11 |
| Polar Surface Area: 102.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.64 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: 0.82 |
References
| 1. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K.. (2019) Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity., 82 (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670] |
Source
Source(1):