| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3716870
Max Phase: Preclinical
Molecular Formula: C16H14Cl2N2O
Molecular Weight: 321.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C16H14Cl2N2O/c17-13-5-6-15(14(18)9-13)19-16(21)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2,(H,19,21)
Standard InChI Key: CVBHLGWVXZHIND-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 |
|---|
Properties
| Molecular Weight: 321.21 | Molecular Weight (Monoisotopic): 320.0483 | AlogP: 4.58 | #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: 12.03 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -2.02 |
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):