| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2058731
Max Phase: Preclinical
Molecular Formula: C16H25NO3
Molecular Weight: 279.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCCCCCCCCCOc1ccccn1
Standard InChI: InChI=1S/C16H25NO3/c1-15(18)19-13-9-5-3-2-4-6-10-14-20-16-11-7-8-12-17-16/h7-8,11-12H,2-6,9-10,13-14H2,1H3
Standard InChI Key: PEBAMBBDPXZDIB-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania mexicana 936 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: 279.38 | Molecular Weight (Monoisotopic): 279.1834 | AlogP: 3.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 48.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.92 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: -0.56 |
References
| 1. García Liñares G, Parraud G, Labriola C, Baldessari A.. (2012) Chemoenzymatic synthesis and biological evaluation of 2- and 3-hydroxypyridine derivatives against Leishmania mexicana., 20 (15): [PMID:22781310] [10.1016/j.bmc.2012.06.028] |
Source
Source(1):