| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799646
Max Phase: Preclinical
Molecular Formula: C23H16F5N5
Molecular Weight: 457.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1ccc2[nH]cnc2c1F
Standard InChI: InChI=1S/C23H16F5N5/c1-11(2)20-22(13-4-6-16-21(19(13)25)31-10-30-16)33-9-17(29-8-18(33)32-20)12-3-5-15(24)14(7-12)23(26,27)28/h3-11H,1-2H3,(H,30,31)
Standard InChI Key: PGCSDODDEIYAMT-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: 457.41 | Molecular Weight (Monoisotopic): 457.1326 | AlogP: 6.36 | #Rotatable Bonds: 3 |
| 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: 12.19 | CX Basic pKa: 4.42 | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.11 |
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):