| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797622
Max Phase: Preclinical
Molecular Formula: C24H16F5N5
Molecular Weight: 469.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C(F)(F)F)nc3cn2)cc1C1CCC1
Standard InChI: InChI=1S/C24H16F5N5/c25-17-6-4-13(8-15(17)12-2-1-3-12)19-11-34-20(10-30-19)32-23(24(27,28)29)22(34)14-5-7-18-16(21(14)26)9-31-33-18/h4-12H,1-3H2,(H,31,33)
Standard InChI Key: OEAFLRHFHCAOBD-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Schistosoma mansoni 6170 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 469.42 | Molecular Weight (Monoisotopic): 469.1326 | AlogP: 6.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 1.60 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.21 |
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):