| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1867730
Max Phase: Preclinical
Molecular Formula: C16H14F6N2O2
Molecular Weight: 266.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(N2CCCC2)nc2ccccc12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C14H13F3N2.C2HF3O2/c15-14(16,17)11-9-13(19-7-3-4-8-19)18-12-6-2-1-5-10(11)12;3-2(4,5)1(6)7/h1-2,5-6,9H,3-4,7-8H2;(H,6,7)
Standard InChI Key: JQYZUBAEVQIUDP-UHFFFAOYSA-N
Associated Targets(non-human)
Short transient receptor potential channel 6 57 Activities
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 |
|---|
Properties
| Molecular Weight: 266.27 | Molecular Weight (Monoisotopic): 266.1031 | AlogP: 3.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.42 | CX LogP: 4.12 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):