| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4784780
Max Phase: Preclinical
Molecular Formula: C22H15F6N3O
Molecular Weight: 451.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F
Standard InChI: InChI=1S/C22H15F6N3O/c1-10(2)20-21(19-15(24)6-12(32)7-16(19)25)31-9-17(29-8-18(31)30-20)11-3-4-14(23)13(5-11)22(26,27)28/h3-10,32H,1-2H3
Standard InChI Key: CZAUPTNFNPERHY-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Schistosoma haematobium 58 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Schistosoma japonicum 780 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 451.37 | Molecular Weight (Monoisotopic): 451.1119 | AlogP: 6.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.92 | CX Basic pKa: 2.30 | CX LogP: 5.52 | CX LogD: 5.41 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -0.83 |
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):