| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716222
Max Phase: Preclinical
Molecular Formula: C16H19NO5S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(CCSC)NC(=O)c1cc2cc(OC)ccc2o1
Standard InChI: InChI=1S/C16H19NO5S/c1-20-11-4-5-13-10(8-11)9-14(22-13)15(18)17-12(6-7-23-3)16(19)21-2/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,18)
Standard InChI Key: GGRRRODITJJJGS-UHFFFAOYSA-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: 337.40 | Molecular Weight (Monoisotopic): 337.0984 | AlogP: 2.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.87 |
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):