| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2261174
Max Phase: Preclinical
Molecular Formula: C13H18O4
Molecular Weight: 238.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)ccc1OCC(=O)OC(C)C
Standard InChI: InChI=1S/C13H18O4/c1-9(2)17-13(14)8-16-11-6-5-10(3)7-12(11)15-4/h5-7,9H,8H2,1-4H3
Standard InChI Key: NHKYUUWDZMXPAF-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 |
|---|
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: 238.28 | Molecular Weight (Monoisotopic): 238.1205 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| 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: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -0.96 |
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):