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6-chloro-2-((1-(3,4-difluorobenzyl)-1,7-diazaspiro[4.4]nonan-7-yl)methyl)-1H-indole ID: ALA5274285
Chembl Id: CHEMBL5274285
Max Phase: Preclinical
Molecular Formula: C23H24ClF2N3
Molecular Weight: 415.92
Associated Items:
Names and Identifiers Canonical SMILES: Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
Standard InChI: InChI=1S/C23H24ClF2N3/c24-18-4-3-17-11-19(27-22(17)12-18)14-28-9-7-23(15-28)6-1-8-29(23)13-16-2-5-20(25)21(26)10-16/h2-5,10-12,27H,1,6-9,13-15H2
Standard InChI Key: RHKLNFPODGBPGC-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: 415.92Molecular Weight (Monoisotopic): 415.1627AlogP: 5.34#Rotatable Bonds: 4Polar Surface Area: 22.27Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 8.44CX LogP: 4.84CX LogD: 3.77Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.62Np Likeness Score: -1.33
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 ]
