| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2057224
Max Phase: Preclinical
Molecular Formula: C19H31NO3
Molecular Weight: 321.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)OCCCCCCCCCCCOc1ccccn1
Standard InChI: InChI=1S/C19H31NO3/c1-2-19(21)23-17-13-9-7-5-3-4-6-8-12-16-22-18-14-10-11-15-20-18/h10-11,14-15H,2-9,12-13,16-17H2,1H3
Standard InChI Key: AHZVOBBDIWMAHX-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: 321.46 | Molecular Weight (Monoisotopic): 321.2304 | AlogP: 4.92 | #Rotatable Bonds: 14 |
| 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: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: -0.66 |
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):