| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275341
Max Phase: Preclinical
Molecular Formula: C11H10BrN5OS2
Molecular Weight: 372.27
Associated Items:
Representations
Canonical SMILES: Cc1nnsc1C(=O)NNC(=S)Nc1ccccc1Br
Standard InChI: InChI=1S/C11H10BrN5OS2/c1-6-9(20-17-14-6)10(18)15-16-11(19)13-8-5-3-2-4-7(8)12/h2-5H,1H3,(H,15,18)(H2,13,16,19)
Standard InChI Key: RLMRMEPXHNPFGJ-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: 372.27 | Molecular Weight (Monoisotopic): 370.9510 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.94 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.84 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -2.96 |
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):