| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275445
Max Phase: Preclinical
Molecular Formula: C28H34N2O6
Molecular Weight: 494.59
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C\C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C28H34N2O6/c1-4-35-26(32)16-15-25(31)23(17-20(2)3)29-27(33)24(18-21-11-7-5-8-12-21)30-28(34)36-19-22-13-9-6-10-14-22/h5-16,20,23-24H,4,17-19H2,1-3H3,(H,29,33)(H,30,34)/b16-15-/t23-,24-/m0/s1
Standard InChI Key: WISLRZADXFYSET-QGHQMRJLSA-N
Associated Targets(non-human)
Rhodesain 1463 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: 494.59 | Molecular Weight (Monoisotopic): 494.2417 | AlogP: 3.74 | #Rotatable Bonds: 13 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: 0.01 |
References
| 1. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF.. (2018) Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors., 157 [PMID:30282318] [10.1016/j.ejmech.2018.08.079] |
Source
Source(1):