| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271067
Max Phase: Preclinical
Molecular Formula: C26H21ClN2O3
Molecular Weight: 444.92
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1OC
Standard InChI: InChI=1S/C26H21ClN2O3/c1-31-25-11-7-17(14-26(25)32-2)6-10-24(30)18-4-3-5-20(15-18)29-22-12-13-28-23-16-19(27)8-9-21(22)23/h3-16H,1-2H3,(H,28,29)/b10-6+
Standard InChI Key: KVHUOWUZQDDNQW-UXBLZVDNSA-N
Associated Targets(non-human)
Plasmodium berghei 192651 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: 444.92 | Molecular Weight (Monoisotopic): 444.1241 | AlogP: 6.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.46 | CX LogP: 5.78 | CX LogD: 5.73 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -0.75 |
References
| 1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M.. (2021) Recent contributions of quinolines to antimalarial and anticancer drug discovery research., 226 [PMID:34655985] [10.1016/j.ejmech.2021.113865] |
Source
Source(1):