| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286778
Max Phase: Preclinical
Molecular Formula: C17H19ClN2O3S
Molecular Weight: 366.87
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](NC(=O)CSc1ccnc2cc(Cl)ccc12)C(C)C
Standard InChI: InChI=1S/C17H19ClN2O3S/c1-10(2)16(17(22)23-3)20-15(21)9-24-14-6-7-19-13-8-11(18)4-5-12(13)14/h4-8,10,16H,9H2,1-3H3,(H,20,21)/t16-/m0/s1
Standard InChI Key: WZRCBDZPTDNZTK-INIZCTEOSA-N
Associated Targets(non-human)
Hemozoin 239 Activities
Plasmodium berghei 192651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 366.87 | Molecular Weight (Monoisotopic): 366.0805 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 3.59 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.40 |
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):