| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089371
Max Phase: Preclinical
Molecular Formula: C17H20F3N3O2
Molecular Weight: 355.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1C(=O)C(F)(F)F
Standard InChI: InChI=1S/C17H20F3N3O2/c1-10(5-3-7-21)23-12-9-13(25-2)14(16(24)17(18,19)20)11-6-4-8-22-15(11)12/h4,6,8-10,23H,3,5,7,21H2,1-2H3
Standard InChI Key: LGDVQVMXSNNSGI-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium cynomolgi 553 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: 355.36 | Molecular Weight (Monoisotopic): 355.1508 | AlogP: 3.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.24 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 2.33 | CX LogD: -0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.36 |
References
| 1. Rodrigues T, Prudêncio M, Moreira R, Mota MM, Lopes F.. (2012) Targeting the liver stage of malaria parasites: a yet unmet goal., 55 (3): [PMID:22122518] [10.1021/jm201095h] |
Source
Source(1):