| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715180
Max Phase: Preclinical
Molecular Formula: C16H15N3O3
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NC(=O)N2Cc3ccccc3C2)cccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C16H15N3O3/c1-11-14(7-4-8-15(11)19(21)22)17-16(20)18-9-12-5-2-3-6-13(12)10-18/h2-8H,9-10H2,1H3,(H,17,20)
Standard InChI Key: KKRDVCJRKOFMCJ-UHFFFAOYSA-N
Associated Targets(Human)
T1R2/T1R3 282 Activities
T1R1/T1R3 473 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 297.31 | Molecular Weight (Monoisotopic): 297.1113 | AlogP: 3.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.83 |
References
| 1. (2008) T1R hetero-oligomeric taste receptors, cell lines that express said receptors, and taste compounds, |
| 2. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(2):