| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BENZYL COUMALATE
ID: ALA443104
Max Phase: Preclinical
Molecular Formula: C13H10O4
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Benzyl Coumalate
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(OCc1ccccc1)c1ccc(=O)oc1
Standard InChI: InChI=1S/C13H10O4/c14-12-7-6-11(9-16-12)13(15)17-8-10-4-2-1-3-5-10/h1-7,9H,8H2
Standard InChI Key: VMJBTCOZXQSHLC-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: 230.22 | Molecular Weight (Monoisotopic): 230.0579 | AlogP: 2.00 | #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: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: 0.10 |
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):