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2-(6-(3-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-1H-indol-1-yl)hexyl)-5-(dimethylamino)isoindoline-1,3-dione

ID: ALA5274668

Max Phase: Preclinical

Molecular Formula: C40H48N4O3

Molecular Weight: 632.85

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2c(c1)C(=O)N(CCCCCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O

Standard InChI:  InChI=1S/C40H48N4O3/c1-41(2)32-18-19-34-35(27-32)39(46)44(38(34)45)24-11-4-3-10-23-43-28-30(33-15-6-8-17-37(33)43)13-9-12-22-42-25-20-40(21-26-42)36-16-7-5-14-31(36)29-47-40/h5-8,14-19,27-28H,3-4,9-13,20-26,29H2,1-2H3

Standard InChI Key:  AWUMMCMIQCFPGU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5274668

    ---

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: 632.85Molecular Weight (Monoisotopic): 632.3726AlogP: 7.41#Rotatable Bonds: 13
Polar Surface Area: 58.02Molecular Species: BASEHBA: 6HBD:
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.58CX LogP: 7.10CX LogD: 4.93
Aromatic Rings: 4Heavy Atoms: 47QED Weighted: 0.11Np Likeness Score: -0.74

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