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ID: ALA3717977
Max Phase: Preclinical
Molecular Formula: C15H11F3N2O
Molecular Weight: 292.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)c(F)c1F)N1Cc2ccccc2C1
Standard InChI: InChI=1S/C15H11F3N2O/c16-11-5-6-12(14(18)13(11)17)19-15(21)20-7-9-3-1-2-4-10(9)8-20/h1-6H,7-8H2,(H,19,21)
Standard InChI Key: OEYZKMVTBDKGPK-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: 292.26 | Molecular Weight (Monoisotopic): 292.0823 | AlogP: 3.65 | #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: 11.28 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.95 |
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):