| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA460041
Max Phase: Preclinical
Molecular Formula: C15H12O4
Molecular Weight: 256.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1cc(C(=O)OCc2ccccc2)ccc1O
Standard InChI: InChI=1S/C15H12O4/c16-9-13-8-12(6-7-14(13)17)15(18)19-10-11-4-2-1-3-5-11/h1-9,17H,10H2
Standard InChI Key: TVRJXEUSEQOGCP-UHFFFAOYSA-N
Associated Targets(non-human)
Dermatophagoides pteronyssinus 58 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: 256.26 | Molecular Weight (Monoisotopic): 256.0736 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 0.08 |
References
| 1. Gleye C, Lewin G, Laurens A, Jullian JC, Loiseau P, Bories C, Hocquemiller R.. (2003) Acaricidal activity of tonka bean extracts. Synthesis and structure-activity relationships of bioactive derivatives., 66 (5): [PMID:12762809] [10.1021/np020563j] |
Source
Source(1):