| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796735
Max Phase: Preclinical
Molecular Formula: C22H21N3O3
Molecular Weight: 375.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-c2ccc3nnc(-c4ccc(OC)c(OC)c4)n3c2)c1
Standard InChI: InChI=1S/C22H21N3O3/c1-4-28-18-7-5-6-15(12-18)17-9-11-21-23-24-22(25(21)14-17)16-8-10-19(26-2)20(13-16)27-3/h5-14H,4H2,1-3H3
Standard InChI Key: PKIHARGEJNLQFU-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: 375.43 | Molecular Weight (Monoisotopic): 375.1583 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.88 | 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: 1.91 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.33 |
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):