| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277918
Max Phase: Preclinical
Molecular Formula: C29H34ClN3O3
Molecular Weight: 508.06
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)C1COC2(CCC(NCCCCNc3ccnc4cc(Cl)ccc34)CC2)OO1
Standard InChI: InChI=1S/C29H34ClN3O3/c1-21(22-7-3-2-4-8-22)28-20-34-29(36-35-28)14-11-24(12-15-29)31-16-5-6-17-32-26-13-18-33-27-19-23(30)9-10-25(26)27/h2-4,7-10,13,18-19,24,28,31H,1,5-6,11-12,14-17,20H2,(H,32,33)
Standard InChI Key: IPZHNQSRQSETMV-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium yoelii 6656 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: 508.06 | Molecular Weight (Monoisotopic): 507.2289 | AlogP: 6.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.64 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.91 | CX LogP: 5.79 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -0.16 |
References
| 1. Sharma B, Singh P, Singh AK, Awasthi SK.. (2021) Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores., 219 [PMID:33989911] [10.1016/j.ejmech.2021.113408] |
Source
Source(1):