ID: ALA5280933

Max Phase: Preclinical

Molecular Formula: C19H20BNO3S

Molecular Weight: 353.25

Representations

Canonical SMILES:  COc1ccc2nc(-c3ccc(B4OCC(C)(C)CO4)cc3)sc2c1

Standard InChI:  InChI=1S/C19H20BNO3S/c1-19(2)11-23-20(24-12-19)14-6-4-13(5-7-14)18-21-16-9-8-15(22-3)10-17(16)25-18/h4-10H,11-12H2,1-3H3

Standard InChI Key:  AOGUOVMBEFIGHW-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: 353.25

Molecular Weight (Monoisotopic): 353.1257

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. Haque R, Maity D..  (2023)  Small molecule-based fluorescent probes for the detection of α-Synuclein aggregation states.,  86  [PMID:36966976] [10.1016/j.bmcl.2023.129257]

Source

Source(1):

• Scientific Literature