| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3939850
Max Phase: Preclinical
Molecular Formula: C17H18N4O3
Molecular Weight: 326.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)c1
Standard InChI: InChI=1S/C17H18N4O3/c1-11-16(12(2)24-20-11)10-21-9-14(8-18-21)19-17(22)13-5-4-6-15(7-13)23-3/h4-9H,10H2,1-3H3,(H,19,22)
Standard InChI Key: RZFHVTNSPWECCN-UHFFFAOYSA-N
Associated Targets(Human)
Taste receptor type 2 member 8 387 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: 326.36 | Molecular Weight (Monoisotopic): 326.1379 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.71 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -2.54 |
References
| 1. (2016) Identification of human T2R receptors that respond to bitter compounds that elicit the bitter taste in compositions, and the use thereof in assays to identify compounds that inhibit (block) bitter taste in compositions and use thereof, |
| 2. Fotsing JR, Darmohusodo V, Patron AP, Ching BW, Brady T, Arellano M, Chen Q, Davis TJ, Liu H, Servant G, Zhang L, Williams M, Saganich M, Ditschun T, Tachdjian C, Karanewsky DS.. (2020) Discovery and Development of S6821 and S7958 as Potent TAS2R8 Antagonists., 63 (9): [PMID:32330040] [10.1021/acs.jmedchem.0c00388] |
Source
Source(2):