| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273446
Max Phase: Preclinical
Molecular Formula: C16H12F3NO2S
Molecular Weight: 339.34
Associated Items:
Representations
Canonical SMILES: N#CSCCOc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C16H12F3NO2S/c17-16(18,19)12-2-1-3-15(10-12)22-14-6-4-13(5-7-14)21-8-9-23-11-20/h1-7,10H,8-9H2
Standard InChI Key: KYMVQIGMZPJHHT-UHFFFAOYSA-N
Associated Targets(non-human)
Toxoplasma gondii 4585 Activities
Vero 26788 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: 339.34 | Molecular Weight (Monoisotopic): 339.0541 | AlogP: 5.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -1.23 |
References
| 1. Wu RZ, Zhou HY, Song JF, Xia QH, Hu W, Mou XD, Li X.. (2021) Chemotherapeutics for Toxoplasma gondii: Molecular Biotargets, Binding Modes, and Structure-Activity Relationship Investigations., 64 (24.0): [PMID:34894691] [10.1021/acs.jmedchem.1c01569] |
Source
Source(1):