ID: ALA2261811
Max Phase: Preclinical
Molecular Formula: C14H19NO2
Molecular Weight: 233.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC1CCCCC1Nc1ccccc1
Standard InChI: InChI=1S/C14H19NO2/c1-11(16)17-14-10-6-5-9-13(14)15-12-7-3-2-4-8-12/h2-4,7-8,13-15H,5-6,9-10H2,1H3
Standard InChI Key: VPIZNHATCOSMLT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 233.31 | Molecular Weight (Monoisotopic): 233.1416 | AlogP: 2.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.18 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: 0.48 |
| 1. Agarwal A, Awasthi SK, Murthy PK. (2011) In vivo antifilarial activity of some cyclic and acylic alcohols, 20 (4): [10.1007/s00044-010-9331-4] |
Source(1):
