| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402104
Max Phase: Preclinical
Molecular Formula: C20H18ClF3N4O2
Molecular Weight: 438.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H18ClF3N4O2/c1-2-3-18-17(12-25-28(18)15-8-4-13(21)5-9-15)27-19(29)26-14-6-10-16(11-7-14)30-20(22,23)24/h4-12H,2-3H2,1H3,(H2,26,27,29)
Standard InChI Key: LOEZFQMZZKZHOO-UHFFFAOYSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 438.84 | Molecular Weight (Monoisotopic): 438.1070 | AlogP: 6.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.83 | CX Basic pKa: 1.25 | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.90 |
References
| 1. Ettari R, Tamborini L, Angelo IC, Micale N, Pinto A, De Micheli C, Conti P.. (2013) Inhibition of rhodesain as a novel therapeutic modality for human African trypanosomiasis., 56 (14): [PMID:23611656] [10.1021/jm301424d] |
Source
Source(1):