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

ID: ALA5284531

Max Phase: Preclinical

Molecular Formula: C34H36N4O3

Molecular Weight: 548.69

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2c(c1)C(=O)N(c1ccc3ccn(CCCCN4CCC5(CC4)OCc4ccccc45)c3c1)C2=O

Standard InChI:  InChI=1S/C34H36N4O3/c1-35(2)26-11-12-28-29(21-26)33(40)38(32(28)39)27-10-9-24-13-18-37(31(24)22-27)17-6-5-16-36-19-14-34(15-20-36)30-8-4-3-7-25(30)23-41-34/h3-4,7-13,18,21-22H,5-6,14-17,19-20,23H2,1-2H3

Standard InChI Key:  YNRCGCRRNOTJIA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5284531

    ---

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: 548.69Molecular Weight (Monoisotopic): 548.2787AlogP: 5.81#Rotatable Bonds: 7
Polar Surface Area: 58.02Molecular Species: BASEHBA: 6HBD:
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.48CX LogP: 4.96CX LogD: 2.89
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.22Np Likeness Score: -1.00

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