| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2261180
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOC(=O)COc1cccc(OC)c1
Standard InChI: InChI=1S/C12H16O4/c1-3-7-15-12(13)9-16-11-6-4-5-10(8-11)14-2/h4-6,8H,3,7,9H2,1-2H3
Standard InChI Key: QWUFRLZOSWRAGH-UHFFFAOYSA-N
Associated Targets(non-human)
Cryptococcus bacillisporus 1003 Activities
Cryptococcus neoformans var. neoformans 131 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.76 | 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: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.69 | Np Likeness Score: -0.88 |
References
| 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
Source(1):