| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798164
Max Phase: Preclinical
Molecular Formula: C21H19N3O3
Molecular Weight: 361.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc3ccc(-c4cccc(CO)c4)cn23)cc1OC
Standard InChI: InChI=1S/C21H19N3O3/c1-26-18-8-6-16(11-19(18)27-2)21-23-22-20-9-7-17(12-24(20)21)15-5-3-4-14(10-15)13-25/h3-12,25H,13H2,1-2H3
Standard InChI Key: NJIVOIVGJWLITL-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: 361.40 | Molecular Weight (Monoisotopic): 361.1426 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.91 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -0.87 |
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):