| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190165
Max Phase: Preclinical
Molecular Formula: C19H20ClF3N4O2
Molecular Weight: 428.84
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1
Standard InChI: InChI=1S/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1
Standard InChI Key: DVCGAUADRZZLFE-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: 428.84 | Molecular Weight (Monoisotopic): 428.1227 | AlogP: 3.55 | #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: 9.72 | CX LogP: 3.09 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -1.23 |
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):