| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715795
Max Phase: Preclinical
Molecular Formula: C19H23NO5
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc2cc(OC)ccc2o1
Standard InChI: InChI=1S/C19H23NO5/c1-3-24-19(22)14-6-4-5-7-15(14)20-18(21)17-11-12-10-13(23-2)8-9-16(12)25-17/h8-11,14-15H,3-7H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
Standard InChI Key: GOSRXAALDXXKBP-HUUCEWRRSA-N
Associated Targets(Human)
T1R1/T1R3 473 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: 345.40 | Molecular Weight (Monoisotopic): 345.1576 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.56 |
References
| 1. (2008) T1R hetero-oligomeric taste receptors, cell lines that express said receptors, and taste compounds, |
| 2. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(2):