| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276167
Max Phase: Preclinical
Molecular Formula: C27H30ClN3O3
Molecular Weight: 480.01
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)C1COC2(CCC(NCCNc3ccnc4cc(Cl)ccc34)CC2)OO1
Standard InChI: InChI=1S/C27H30ClN3O3/c1-19(20-5-3-2-4-6-20)26-18-32-27(34-33-26)12-9-22(10-13-27)29-15-16-31-24-11-14-30-25-17-21(28)7-8-23(24)25/h2-8,11,14,17,22,26,29H,1,9-10,12-13,15-16,18H2,(H,30,31)
Standard InChI Key: VLYLIBXIMGVYCV-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: 480.01 | Molecular Weight (Monoisotopic): 479.1976 | AlogP: 5.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.64 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.98 | CX LogP: 5.21 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.20 |
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):