| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716606
Max Phase: Preclinical
Molecular Formula: C15H20F3NO
Molecular Weight: 287.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(CCC)NC(=O)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C15H20F3NO/c1-3-6-13(7-4-2)19-14(20)11-8-5-9-12(10-11)15(16,17)18/h5,8-10,13H,3-4,6-7H2,1-2H3,(H,19,20)
Standard InChI Key: BYERWAXWQNDKRF-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: 287.32 | Molecular Weight (Monoisotopic): 287.1497 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.95 |
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):