ID: ALA5278417

Max Phase: Preclinical

Molecular Formula: C51H54BF2N5O3S

Molecular Weight: 865.90

Representations

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 865.90

Molecular Weight (Monoisotopic): 865.4008

AlogP:

#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

Source(1):

• Scientific Literature