| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276318
Max Phase: Preclinical
Molecular Formula: C14H12N2O2S
Molecular Weight: 272.33
Associated Items:
Representations
Canonical SMILES: N#CSCCOc1ccc(Oc2ccncc2)cc1
Standard InChI: InChI=1S/C14H12N2O2S/c15-11-19-10-9-17-12-1-3-13(4-2-12)18-14-5-7-16-8-6-14/h1-8H,9-10H2
Standard InChI Key: TYVUJXWBUDGCBP-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: 272.33 | Molecular Weight (Monoisotopic): 272.0619 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.95 | CX LogP: 2.56 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: -0.93 |
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):