| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089370
Max Phase: Preclinical
Molecular Formula: C22H24F3N3O2
Molecular Weight: 419.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCCCC(C)N)c2ncccc2c1Oc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C22H24F3N3O2/c1-14(26)6-4-10-27-18-13-19(29-2)21(17-9-5-11-28-20(17)18)30-16-8-3-7-15(12-16)22(23,24)25/h3,5,7-9,11-14,27H,4,6,10,26H2,1-2H3
Standard InChI Key: ATYRTAKPGTWHNN-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: 419.45 | Molecular Weight (Monoisotopic): 419.1821 | AlogP: 5.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.40 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.43 | CX LogP: 4.02 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.80 |
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):