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N-(6-(3-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-1H-indol-1-yl)hexyl)-2-(4-(5,5-difluoro-7-(thiophen-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)phenoxy)acetamide

ID: ALA5278417

Max Phase: Preclinical

Molecular Formula: C51H54BF2N5O3S

Molecular Weight: 865.90

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21

Standard InChI:  InChI=1S/C51H54BF2N5O3S/c53-52(54)58-41(34-42-21-25-48(59(42)52)49-17-11-33-63-49)20-24-46(58)38-18-22-43(23-19-38)61-37-50(60)55-28-8-1-2-9-30-57-35-39(44-14-4-6-16-47(44)57)12-7-10-29-56-31-26-51(27-32-56)45-15-5-3-13-40(45)36-62-51/h3-6,11,13-25,33-35H,1-2,7-10,12,26-32,36-37H2,(H,55,60)

Standard InChI Key:  IKSSSOWOJYECQR-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  48  -1  51   1
M  END

Alternative Forms

  1. Parent:

    ALA5278417

    ---

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: 865.90Molecular Weight (Monoisotopic): 865.4008AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

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