| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3899434
Max Phase: Preclinical
Molecular Formula: C17H22N2O4
Molecular Weight: 318.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(NC(=O)c1ccc2oc(C)nc2c1)C(C)C(C)C
Standard InChI: InChI=1S/C17H22N2O4/c1-9(2)10(3)15(17(21)22-5)19-16(20)12-6-7-14-13(8-12)18-11(4)23-14/h6-10,15H,1-5H3,(H,19,20)
Standard InChI Key: MEZOOBSPQZEHAQ-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: 318.37 | Molecular Weight (Monoisotopic): 318.1580 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.43 | 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: 0.16 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.66 |
References
| 1. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(1):