| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274097
Max Phase: Preclinical
Molecular Formula: C20H25ClN4S
Molecular Weight: 388.97
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCC(=N)Nc2cc(Cl)ccc2Sc2ccccc2)CC1
Standard InChI: InChI=1S/C20H25ClN4S/c1-24-11-13-25(14-12-24)10-9-20(22)23-18-15-16(21)7-8-19(18)26-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,22,23)
Standard InChI Key: REJHQULAAUWMPC-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: 388.97 | Molecular Weight (Monoisotopic): 388.1488 | AlogP: 4.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.36 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 3.99 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.60 |
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):