| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202041
Max Phase: Preclinical
Molecular Formula: C19H21F3N4O2
Molecular Weight: 394.40
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)cc1
Standard InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)13-3-1-12(2-4-13)18-16-11-28-17-10-25(14-5-7-27-8-6-14)9-15(17)26(16)24-23-18/h1-4,14-15,17H,5-11H2/t15-,17-/m0/s1
Standard InChI Key: RNTHXFBVYRBBEJ-RDJZCZTQSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 394.40 | Molecular Weight (Monoisotopic): 394.1617 | AlogP: 2.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.41 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.73 | CX LogP: 2.48 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -1.04 |
References
| 1. Díaz JL, Cuevas F, Oliva AI, Font D, Sarmentero MÁ, Álvarez-Bercedo P, López-Valbuena JM, Pericàs MA, Enrech R, Montero A, Yeste S, Vidal-Torres A, Álvarez I, Pérez P, Cendán CM, Cobos EJ, Vela JM, Almansa C.. (2021) Tricyclic Triazoles as σ1 Receptor Antagonists for Treating Pain., 64 (8.0): [PMID:33826322] [10.1021/acs.jmedchem.1c00244] |
Source
Source(1):