| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271586
Max Phase: Preclinical
Molecular Formula: C12H10FN3OS2
Molecular Weight: 295.36
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)Nc1ccc(F)cc1)c1cccs1
Standard InChI: InChI=1S/C12H10FN3OS2/c13-8-3-5-9(6-4-8)14-12(18)16-15-11(17)10-2-1-7-19-10/h1-7H,(H,15,17)(H2,14,16,18)
Standard InChI Key: SAOIIQOJJODFKQ-UHFFFAOYSA-N
Associated Targets(non-human)
Toxoplasma gondii 4585 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: 295.36 | Molecular Weight (Monoisotopic): 295.0249 | AlogP: 2.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: -3.06 |
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):