| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276868
Max Phase: Preclinical
Molecular Formula: C21H16ClNO3S
Molecular Weight: 397.88
Associated Items:
Representations
Canonical SMILES: N#CSCCOc1ccc(Oc2cccc(Oc3ccccc3Cl)c2)cc1
Standard InChI: InChI=1S/C21H16ClNO3S/c22-20-6-1-2-7-21(20)26-19-5-3-4-18(14-19)25-17-10-8-16(9-11-17)24-12-13-27-15-23/h1-11,14H,12-13H2
Standard InChI Key: LDOVOAWKAPXXPF-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: 397.88 | Molecular Weight (Monoisotopic): 397.0539 | AlogP: 6.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 51.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -0.95 |
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):