| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544657
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C1=C\CC(=O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
Standard InChI: InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-12,14H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,14+/m0/s1
Standard InChI Key: WGKCHOCRVKQKKB-XGPMAYMTSA-N
Associated Targets(Human)
Taste receptor type 2 member 46 155 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 2.81 | #Rotatable Bonds: 0 |
| Polar Surface Area: 43.37 | 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: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: 2.91 |
References
| 1. (2014) Methods of identifying antagonists of the hTAS2R46 bitter taste receptor, |
Source
Source(1):