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2-(6-((2-(3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy)hexyl)-5-(dimethylamino)isoindoline-1,3-dione

ID: ALA5284210

Max Phase: Preclinical

Molecular Formula: C39H48N4O6

Molecular Weight: 668.84

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)cccc3C1=O)CC2

Standard InChI:  InChI=1S/C39H48N4O6/c1-40(2)29-13-14-32-33(25-29)39(46)43(38(32)45)19-7-5-6-8-22-49-34-12-9-11-31-30(34)16-21-42(37(31)44)18-10-17-41-20-15-27-23-35(47-3)36(48-4)24-28(27)26-41/h9,11-14,23-25H,5-8,10,15-22,26H2,1-4H3

Standard InChI Key:  IQVNMCIAEZVRGL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5284210

    ---

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: 668.84Molecular Weight (Monoisotopic): 668.3574AlogP: 5.45#Rotatable Bonds: 15
Polar Surface Area: 91.86Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 7.65CX LogP: 5.00CX LogD: 4.56
Aromatic Rings: 3Heavy Atoms: 49QED Weighted: 0.16Np Likeness Score: -0.71

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