ID: ALA5287991

Max Phase: Preclinical

Molecular Formula: C17H14BN3O3

Molecular Weight: 319.13

Representations

Canonical SMILES:  COc1c(B(O)O)cccc1-c1ccc2c(ccc3[nH]ncc32)n1

Standard InChI:  InChI=1S/C17H14BN3O3/c1-24-17-11(3-2-4-13(17)18(22)23)15-6-5-10-12-9-19-21-16(12)8-7-14(10)20-15/h2-9,22-23H,1H3,(H,19,21)

Standard InChI Key:  GSOQMEARYDGDSU-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: 319.13

Molecular Weight (Monoisotopic): 319.1128

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. Martín-Cámara O, Cores Á, López-Alvarado P, Menéndez JC..  (2021)  Emerging targets in drug discovery against neurodegenerative diseases: Control of synapsis disfunction by the RhoA/ROCK pathway.,  225  [PMID:34388381] [10.1016/j.ejmech.2021.113742]

Source

Source(1):

• Scientific Literature