| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798058
Max Phase: Preclinical
Molecular Formula: C20H18N4O3
Molecular Weight: 362.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc3ccc(-c4cccnc4OC)cn23)cc1OC
Standard InChI: InChI=1S/C20H18N4O3/c1-25-16-8-6-13(11-17(16)26-2)19-23-22-18-9-7-14(12-24(18)19)15-5-4-10-21-20(15)27-3/h4-12H,1-3H3
Standard InChI Key: LXFNAPWDKRGHJY-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: 362.39 | Molecular Weight (Monoisotopic): 362.1379 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.73 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.32 |
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):