| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281581
Max Phase: Preclinical
Molecular Formula: C21H14F3N5
Molecular Weight: 393.37
Associated Items:
Representations
Canonical SMILES: N#Cc1nc(Cc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
Standard InChI: InChI=1S/C21H14F3N5/c22-21(23,24)16-8-4-7-15(9-16)12-29-13-26-19-17(10-14-5-2-1-3-6-14)27-18(11-25)28-20(19)29/h1-9,13H,10,12H2
Standard InChI Key: ZEITUGRFDVFVON-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 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: 393.37 | Molecular Weight (Monoisotopic): 393.1201 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.30 |
References
| 1. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF.. (2018) Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors., 157 [PMID:30282318] [10.1016/j.ejmech.2018.08.079] |
Source
Source(1):