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ID: ALA4747424
Max Phase: Preclinical
Molecular Formula: C21H9F8N5
Molecular Weight: 483.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C(F)(F)F)nc3cn2)cc1C(F)(F)F
Standard InChI: InChI=1S/C21H9F8N5/c22-13-3-1-9(5-12(13)20(24,25)26)15-8-34-16(7-30-15)32-19(21(27,28)29)18(34)10-2-4-14-11(17(10)23)6-31-33-14/h1-8H,(H,31,33)
Standard InChI Key: LZZRVURJYSMASY-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: 483.32 | Molecular Weight (Monoisotopic): 483.0730 | AlogP: 6.26 | #Rotatable Bonds: 2 |
| 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: 1.59 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.42 |
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):