| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA502509
Max Phase: Preclinical
Molecular Formula: C17H12O4
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Coumarin-5-Carboxylic Acid Benzyl Ester
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(OCc1ccccc1)c1cccc2oc(=O)ccc12
Standard InChI: InChI=1S/C17H12O4/c18-16-10-9-13-14(7-4-8-15(13)21-16)17(19)20-11-12-5-2-1-3-6-12/h1-10H,11H2
Standard InChI Key: UPLSBWUFEVUVCL-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: 280.28 | Molecular Weight (Monoisotopic): 280.0736 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.51 | Molecular Species: | 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: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -0.20 |
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):