| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111248
Max Phase: Preclinical
Molecular Formula: C16H19NO4
Molecular Weight: 289.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](CC(C)C)NC(=O)c1cc2ccccc2o1
Standard InChI: InChI=1S/C16H19NO4/c1-10(2)8-12(16(19)20-3)17-15(18)14-9-11-6-4-5-7-13(11)21-14/h4-7,9-10,12H,8H2,1-3H3,(H,17,18)/t12-/m1/s1
Standard InChI Key: BBRYCXWTPBXLNK-GFCCVEGCSA-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: 289.33 | Molecular Weight (Monoisotopic): 289.1314 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.53 |
References
| 1. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(1):