| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718359
Max Phase: Preclinical
Molecular Formula: C17H17BrN2O
Molecular Weight: 345.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Br)cc(C)c1NC(=O)N1Cc2ccccc2C1
Standard InChI: InChI=1S/C17H17BrN2O/c1-11-7-15(18)8-12(2)16(11)19-17(21)20-9-13-5-3-4-6-14(13)10-20/h3-8H,9-10H2,1-2H3,(H,19,21)
Standard InChI Key: LCGQDDFQGZDTEC-UHFFFAOYSA-N
Associated Targets(Human)
T1R2/T1R3 282 Activities
T1R1/T1R3 473 Activities
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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 |
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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: 345.24 | Molecular Weight (Monoisotopic): 344.0524 | AlogP: 4.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.38 |
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):