| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288586
Max Phase: Preclinical
Molecular Formula: C27H23ClN2O4
Molecular Weight: 474.94
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C27H23ClN2O4/c1-32-25-13-17(14-26(33-2)27(25)34-3)7-10-24(31)18-5-4-6-20(15-18)30-22-11-12-29-23-16-19(28)8-9-21(22)23/h4-16H,1-3H3,(H,29,30)/b10-7+
Standard InChI Key: DQLZVVPJFHNWAE-JXMROGBWSA-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: 474.94 | Molecular Weight (Monoisotopic): 474.1346 | AlogP: 6.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.46 | CX LogP: 5.62 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.62 |
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):