| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4112920
Max Phase: Preclinical
Molecular Formula: C18H20N4O2
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1Cn1cc(NC(=O)[C@H](C)c2ccccc2)cn1
Standard InChI: InChI=1S/C18H20N4O2/c1-12(15-7-5-4-6-8-15)18(23)20-16-9-19-22(10-16)11-17-13(2)21-24-14(17)3/h4-10,12H,11H2,1-3H3,(H,20,23)/t12-/m1/s1
Standard InChI Key: MEPWHBIWEVVHFR-GFCCVEGCSA-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: 324.38 | Molecular Weight (Monoisotopic): 324.1586 | AlogP: 3.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.12 | CX Basic pKa: 1.71 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -2.32 |
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, |
Source
Source(1):