| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3934459
Max Phase: Preclinical
Molecular Formula: C16H20ClNO4
Molecular Weight: 325.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(OC)c(Cl)c1
Standard InChI: InChI=1S/C16H20ClNO4/c1-21-14-8-7-10(9-12(14)17)15(19)18-13-6-4-3-5-11(13)16(20)22-2/h7-9,11,13H,3-6H2,1-2H3,(H,18,19)/t11-,13+/m0/s1
Standard InChI Key: JKKZNNJQOFDFOX-WCQYABFASA-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: 325.79 | Molecular Weight (Monoisotopic): 325.1081 | AlogP: 2.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.61 |
References
| 1. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(1):