2-(3-(3-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-1H-indol-1-yl)propyl)-5-(dimethylamino)isoindoline-1,3-dione

ID: ALA5280109

Max Phase: Preclinical

Molecular Formula: C37H42N4O3

Molecular Weight: 590.77

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2c(c1)C(=O)N(CCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O

Standard InChI:  InChI=1S/C37H42N4O3/c1-38(2)29-15-16-31-32(24-29)36(43)41(35(31)42)21-9-20-40-25-27(30-12-4-6-14-34(30)40)10-7-8-19-39-22-17-37(18-23-39)33-13-5-3-11-28(33)26-44-37/h3-6,11-16,24-25H,7-10,17-23,26H2,1-2H3

Standard InChI Key:  CRZASBFWOSAHCR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5280109

    ---

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tmem97 Sigma intracellular receptor 2 (922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 590.77Molecular Weight (Monoisotopic): 590.3257AlogP: 6.24#Rotatable Bonds: 10
Polar Surface Area: 58.02Molecular Species: BASEHBA: 6HBD:
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.59CX LogP: 5.69CX LogD: 3.52
Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.16Np Likeness Score: -0.84

References

1. Abatematteo FS, Majellaro M, Montsch B, Prieto-Díaz R, Niso M, Contino M, Stefanachi A, Riganti C, Mangiatordi GF, Delre P, Heffeter P, Sotelo E, Abate C..  (2023)  Development of Fluorescent 4-[4-(3H-Spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl]indolyl Derivatives as High-Affinity Probes to Enable the Study of σ Receptors via Fluorescence-Based Techniques.,  66  (6): [PMID:36919956] [10.1021/acs.jmedchem.2c01227]

Source