| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290291
Max Phase: Preclinical
Molecular Formula: C19H19N5
Molecular Weight: 317.40
Associated Items:
Representations
Canonical SMILES: N#Cc1nc(C2CCCCC2)c2ncn(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C19H19N5/c20-11-16-22-17(15-9-5-2-6-10-15)18-19(23-16)24(13-21-18)12-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-10,12H2
Standard InChI Key: DVVFOPYHPSQFFM-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: 317.40 | Molecular Weight (Monoisotopic): 317.1640 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| 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: 0.11 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.95 |
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):