| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3901457
Max Phase: Preclinical
Molecular Formula: C22H23NO3
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(O)c2ccccc2-c2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C22H23NO3/c1-25-18-13-12-17(21(14-18)26-2)15-23-22(24)20-11-7-6-10-19(20)16-8-4-3-5-9-16/h3-14,22-24H,15H2,1-2H3
Standard InChI Key: NXSULRYQRSYZQH-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: 349.43 | Molecular Weight (Monoisotopic): 349.1678 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 7.10 | CX LogP: 4.22 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.25 |
References
| 1. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(1):