| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4107128
Max Phase: Preclinical
Molecular Formula: C16H21NO5
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@@](C)(NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
Standard InChI: InChI=1S/C16H21NO5/c1-5-10(2)16(3,15(19)20-4)17-14(18)11-6-7-12-13(8-11)22-9-21-12/h6-8,10H,5,9H2,1-4H3,(H,17,18)/t10-,16-/m1/s1
Standard InChI Key: XIPOVRNEPGJPHQ-QLJPJBMISA-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: 307.35 | Molecular Weight (Monoisotopic): 307.1420 | AlogP: 2.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.29 |
References
| 1. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(1):