| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089359
Max Phase: Preclinical
Molecular Formula: C22H26FN3O2
Molecular Weight: 383.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2nc(OCc3ccc(F)cc3)ccc2c1
Standard InChI: InChI=1S/C22H26FN3O2/c1-15(4-3-11-24)25-20-13-19(27-2)12-17-7-10-21(26-22(17)20)28-14-16-5-8-18(23)9-6-16/h5-10,12-13,15,25H,3-4,11,14,24H2,1-2H3
Standard InChI Key: UPSCWHQASQUSIB-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: 383.47 | Molecular Weight (Monoisotopic): 383.2009 | AlogP: 4.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.40 | 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: 3.95 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -0.84 |
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):