| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3329961
Max Phase: Preclinical
Molecular Formula: C30H34O5
Molecular Weight: 474.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](C[C@H]1OC(=O)C1c2ccccc2-c2ccccc21)O4
Standard InChI: InChI=1S/C30H34O5/c1-17-12-13-24-18(2)25(16-26-30(24)23(17)14-15-29(3,33-26)34-35-30)32-28(31)27-21-10-6-4-8-19(21)20-9-5-7-11-22(20)27/h4-11,17-18,23-27H,12-16H2,1-3H3/t17-,18-,23+,24-,25-,26+,29+,30-/m1/s1
Standard InChI Key: MJNXMUXJLKFAPU-QJEGNQIASA-N
Associated Targets(non-human)
Plasmodium yoelii nigeriensis 1119 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 474.60 | Molecular Weight (Monoisotopic): 474.2406 | AlogP: 6.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.60 | CX Basic pKa: | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 1.92 |
References
| 1. Kumar A, Paliwal D, Saini D, Thakur A, Aggarwal S, Kaushik D.. (2014) A comprehensive review on synthetic approach for antimalarial agents., 85 [PMID:25084143] [10.1016/j.ejmech.2014.07.084] |
Source
Source(1):