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2-(7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decan-2-yl)-N-(4-fluoro-3-methylphenyl)acetamide ID: ALA5272689
Chembl Id: CHEMBL5272689
Max Phase: Preclinical
Molecular Formula: C24H28F3N3O
Molecular Weight: 431.50
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(NC(=O)CN2CCC3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)ccc1F
Standard InChI: InChI=1S/C24H28F3N3O/c1-17-11-19(4-6-20(17)25)28-23(31)14-30-10-8-24(16-30)7-2-9-29(15-24)13-18-3-5-21(26)22(27)12-18/h3-6,11-12H,2,7-10,13-16H2,1H3,(H,28,31)
Standard InChI Key: WLNCDWOGRLAGPA-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 431.50Molecular Weight (Monoisotopic): 431.2184AlogP: 4.34#Rotatable Bonds: 5Polar Surface Area: 35.58Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.74CX Basic pKa: 7.94CX LogP: 4.32CX LogD: 3.66Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.77Np Likeness Score: -1.93
References 1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR.. (2022) From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators., 244 [PMID:36283180 ] [10.1016/j.ejmech.2022.114840 ]
