| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1728854
Max Phase: Preclinical
Molecular Formula: C13H14O3
Molecular Weight: 218.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC1=CC(=O)OC(c2ccccc2)C1
Standard InChI: InChI=1S/C13H14O3/c1-2-15-11-8-12(16-13(14)9-11)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3
Standard InChI Key: PROSGESLBNKEFD-UHFFFAOYSA-N
Associated Targets(non-human)
PvdQ 215 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: 218.25 | Molecular Weight (Monoisotopic): 218.0943 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| 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: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: 1.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):