| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852694
Max Phase: Preclinical
Molecular Formula: C28H45N3O4
Molecular Weight: 487.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCOc1cc2c(O)c(C(=O)NCCN(CC)CC)cnc2cc1OCC
Standard InChI: InChI=1S/C28H45N3O4/c1-5-9-10-11-12-13-14-15-18-35-25-19-22-24(20-26(25)34-8-4)30-21-23(27(22)32)28(33)29-16-17-31(6-2)7-3/h19-21H,5-18H2,1-4H3,(H,29,33)(H,30,32)
Standard InChI Key: ODZVVWHSLYLCIJ-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma japonicum 780 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: 487.69 | Molecular Weight (Monoisotopic): 487.3410 | AlogP: 5.93 | #Rotatable Bonds: 18 |
| Polar Surface Area: 83.92 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 8.83 | CX LogP: 5.83 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: -0.85 |
References
| 1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K.. (2020) Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?, 11 (4.0): [PMID:33479649] [10.1039/D0MD00062K] |
Source
Source(1):