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ID: ALA3716521
Max Phase: Preclinical
Molecular Formula: C16H15Cl2NO2
Molecular Weight: 324.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(C)cc1C
Standard InChI: InChI=1S/C16H15Cl2NO2/c1-9-4-7-13(10(2)8-9)19-16(20)14-11(17)5-6-12(18)15(14)21-3/h4-8H,1-3H3,(H,19,20)
Standard InChI Key: LMYGHJZQDHRZFC-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: 324.21 | Molecular Weight (Monoisotopic): 323.0480 | AlogP: 4.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.65 |
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):