| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3912217
Max Phase: Preclinical
Molecular Formula: C15H21NO2
Molecular Weight: 247.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(CC)NC(=O)c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C15H21NO2/c1-3-5-13(4-2)16-15(17)12-6-7-14-11(10-12)8-9-18-14/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,16,17)
Standard InChI Key: GLBFSVDNVCTVIC-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: 247.34 | Molecular Weight (Monoisotopic): 247.1572 | AlogP: 2.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.64 |
References
| 1. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(1):