| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137654
Max Phase: Preclinical
Molecular Formula: C18H11F7N4O2S
Molecular Weight: 480.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)Oc1ccc(-c2nnc3cncc(Oc4ccc(S(F)(F)(F)(F)F)cc4)n23)cc1
Standard InChI: InChI=1S/C18H11F7N4O2S/c19-18(20)31-13-3-1-11(2-4-13)17-28-27-15-9-26-10-16(29(15)17)30-12-5-7-14(8-6-12)32(21,22,23,24)25/h1-10,18H
Standard InChI Key: JRUPFXIUMYRPCH-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 480.37 | Molecular Weight (Monoisotopic): 480.0491 | AlogP: 6.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.23 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.24 |
References
| 1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org, [10.6019/CHEMBL3137547] |
Source
Source(1):