| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274443
Max Phase: Preclinical
Molecular Formula: C18H20ClF3N2S
Molecular Weight: 388.89
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNc1cc(Cl)ccc1Sc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C18H20ClF3N2S/c1-24(2)11-3-10-23-16-12-14(19)6-9-17(16)25-15-7-4-13(5-8-15)18(20,21)22/h4-9,12,23H,3,10-11H2,1-2H3
Standard InChI Key: PJTGLQGGNDTYIE-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 388.89 | Molecular Weight (Monoisotopic): 388.0988 | AlogP: 5.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 5.20 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.81 |
References
| 1. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R.. (2017) Polyamine-based analogs and conjugates as antikinetoplastid agents., 139 [PMID:28886510] [10.1016/j.ejmech.2017.08.014] |
Source
Source(1):