| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796186
Max Phase: Preclinical
Molecular Formula: C21H20N4O2
Molecular Weight: 360.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cnc3cnc(-c4cccc(OC(C)C)c4)cn23)n1
Standard InChI: InChI=1S/C21H20N4O2/c1-14(2)27-16-7-4-6-15(10-16)18-13-25-19(11-23-20(25)12-22-18)17-8-5-9-21(24-17)26-3/h4-14H,1-3H3
Standard InChI Key: IWMOIMVKTCFTDP-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: 360.42 | Molecular Weight (Monoisotopic): 360.1586 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.50 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.41 |
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):