| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4789829
Max Phase: Preclinical
Molecular Formula: C25H21F2N5
Molecular Weight: 429.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C4CC4)nc3cn2)ccc1F
Standard InChI: InChI=1S/C25H21F2N5/c1-13(2)17-9-15(5-7-19(17)26)21-12-32-22(11-28-21)30-24(14-3-4-14)25(32)16-6-8-20-18(23(16)27)10-29-31-20/h5-14H,3-4H2,1-2H3,(H,29,31)
Standard InChI Key: HMJOUKNDLMKCFL-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Schistosoma haematobium 58 Activities
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Schistosoma japonicum 780 Activities
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Schistosoma mansoni 6170 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 429.47 | Molecular Weight (Monoisotopic): 429.1765 | AlogP: 6.22 | #Rotatable Bonds: 4 |
| 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: 12.24 | CX Basic pKa: 2.59 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | 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):