ID: ALA5272978

Max Phase: Preclinical

Molecular Formula: C45H42BF2N5O3S

Molecular Weight: 781.74

Representations

Canonical SMILES:  O=C(COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)Nc1ccc2ccn(CCCCN3CCC4(CC3)OCc3ccccc34)c2c1

Standard InChI:  InChI=1S/C45H42BF2N5O3S/c47-46(48)52-36(29-37-14-18-41(53(37)46)43-8-5-27-57-43)13-17-40(52)32-10-15-38(16-11-32)55-31-44(54)49-35-12-9-33-19-24-51(42(33)28-35)23-4-3-22-50-25-20-45(21-26-50)39-7-2-1-6-34(39)30-56-45/h1-2,5-19,24,27-29H,3-4,20-23,25-26,30-31H2,(H,49,54)

Standard InChI Key:  BEAAZSVYFNXNLK-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: 781.74

Molecular Weight (Monoisotopic): 781.3069

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