| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1801803
Max Phase: Preclinical
Molecular Formula: C19H23NO2
Molecular Weight: 297.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(C(=O)Nc2ccccc2)c(O)c(C(C)C)c1
Standard InChI: InChI=1S/C19H23NO2/c1-12(2)14-10-16(13(3)4)18(21)17(11-14)19(22)20-15-8-6-5-7-9-15/h5-13,21H,1-4H3,(H,20,22)
Standard InChI Key: XQGPSGSQUDIIES-UHFFFAOYSA-N
Associated Targets(non-human)
Onchocerca ochengi 683 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: 297.40 | Molecular Weight (Monoisotopic): 297.1729 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.64 |
References
| 1. Garner AL, Gloeckner C, Tricoche N, Zakhari JS, Samje M, Cho-Ngwa F, Lustigman S, Janda KD.. (2011) Design, synthesis, and biological activities of closantel analogues: structural promiscuity and its impact on Onchocerca volvulus., 54 (11): [PMID:21534605] [10.1021/jm200364n] |
Source
Source(1):