| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CHALCANE
ID: ALA452190
Max Phase: Preclinical
Molecular Formula: C15H16O
Molecular Weight: 212.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Chalcane
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1ccccc1CCCc1ccccc1
Standard InChI: InChI=1S/C15H16O/c16-15-12-5-4-10-14(15)11-6-9-13-7-2-1-3-8-13/h1-5,7-8,10,12,16H,6,9,11H2
Standard InChI Key: JSGXYACZKHCRTI-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: 212.29 | Molecular Weight (Monoisotopic): 212.1201 | AlogP: 3.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: 0.26 |
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):