| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798532
Max Phase: Preclinical
Molecular Formula: C21H10F9N3O
Molecular Weight: 491.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(F)c(-c2c(CC(F)(F)F)nc3cnc(-c4ccc(F)c(C(F)(F)F)c4)cn23)c(F)c1
Standard InChI: InChI=1S/C21H10F9N3O/c22-12-2-1-9(3-11(12)21(28,29)30)16-8-33-17(7-31-16)32-15(6-20(25,26)27)19(33)18-13(23)4-10(34)5-14(18)24/h1-5,7-8,34H,6H2
Standard InChI Key: KDGODJWGGBHPCV-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma mansoni 6170 Activities
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: 491.31 | Molecular Weight (Monoisotopic): 491.0680 | AlogP: 6.31 | #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: 7.86 | CX Basic pKa: 2.11 | CX LogP: 5.34 | CX LogD: 5.21 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.87 |
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):