| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798797
Max Phase: Preclinical
Molecular Formula: C23H18F3N3O2
Molecular Weight: 425.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C3CC3)nc3cnc(-c4cccc(C(F)(F)F)c4)cn23)cc1O
Standard InChI: InChI=1S/C23H18F3N3O2/c1-31-19-8-7-15(10-18(19)30)22-21(13-5-6-13)28-20-11-27-17(12-29(20)22)14-3-2-4-16(9-14)23(24,25)26/h2-4,7-13,30H,5-6H2,1H3
Standard InChI Key: YVOJAGFTSJMJNP-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: 425.41 | Molecular Weight (Monoisotopic): 425.1351 | AlogP: 5.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.64 | CX Basic pKa: 2.88 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -0.80 |
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):