| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795302
Max Phase: Preclinical
Molecular Formula: C18H14N4O3S
Molecular Weight: 366.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cncc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)c1
Standard InChI: InChI=1S/C18H14N4O3S/c1-26(24,25)15-6-13(7-19-8-15)16-11-22-17(9-21-18(22)10-20-16)12-2-4-14(23)5-3-12/h2-11,23H,1H3
Standard InChI Key: NHBWXEHJXXPLOA-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma mansoni 6170 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 366.40 | Molecular Weight (Monoisotopic): 366.0787 | AlogP: 2.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 3.11 | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.10 |
References
| 1. J. Mark F. Gardner, Nuha R. Mansour, Andrew S. Bell, Helena Helmby, Quentin Bickle. (2021) The discovery of a novel series of compounds with single-dose efficacy against juvenile and adult Schistosoma species, [PMID:34280206] [10.1371/journal.pntd.0009490 ] |
Source
Source(1):