ID: ALA2259653
Max Phase: Preclinical
Molecular Formula: C13H18O3
Molecular Weight: 222.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCOC(=O)COc1ccccc1
Standard InChI: InChI=1S/C13H18O3/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
Standard InChI Key: ALEKBMQVKFWMOR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 222.28 | Molecular Weight (Monoisotopic): 222.1256 | AlogP: 2.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: -0.64 |
| 1. Jimenez F, Cruz MdC, Zuniga C, Martinez MA, Chamorro G, Diaz F, Tamariz J. (2010) Aryloxyacetic esters structurally related to -Asarone as potential antifungal agents, 19 (1): [10.1007/s00044-009-9170-3] |
Source(1):
