| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800224
Max Phase: Preclinical
Molecular Formula: C22H21N3O2
Molecular Weight: 359.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nnc3ccc(-c4cccc(OC(C)C)c4)cn23)c1
Standard InChI: InChI=1S/C22H21N3O2/c1-15(2)27-20-9-4-6-16(12-20)18-10-11-21-23-24-22(25(21)14-18)17-7-5-8-19(13-17)26-3/h4-15H,1-3H3
Standard InChI Key: BLVBQPHYSKXTBT-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: 359.43 | Molecular Weight (Monoisotopic): 359.1634 | AlogP: 4.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.86 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.43 |
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):