| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4789183
Max Phase: Preclinical
Molecular Formula: C24H20F3N5O
Molecular Weight: 451.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2c(C(C)C)nc3cnc(-c4cccc(C(F)(F)F)c4)cn23)cc2cn[nH]c12
Standard InChI: InChI=1S/C24H20F3N5O/c1-13(2)21-23(15-7-16-10-29-31-22(16)19(9-15)33-3)32-12-18(28-11-20(32)30-21)14-5-4-6-17(8-14)24(25,26)27/h4-13H,1-3H3,(H,29,31)
Standard InChI Key: BIPLIUOYVYFXKM-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma haematobium 58 Activities
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 |
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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: 451.45 | Molecular Weight (Monoisotopic): 451.1620 | AlogP: 6.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.82 | CX Basic pKa: 2.93 | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -1.18 |
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):