ID: ALA4440066

Max Phase: Preclinical

Molecular Formula: C18H20BClN2O4

Molecular Weight: 374.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCOc1cc(NC(=O)c2ccc3c(c2)COB3O)ccc1Cl

Standard InChI:  InChI=1S/C18H20BClN2O4/c1-22(2)7-8-25-17-10-14(4-6-16(17)20)21-18(23)12-3-5-15-13(9-12)11-26-19(15)24/h3-6,9-10,24H,7-8,11H2,1-2H3,(H,21,23)

Standard InChI Key:  WUJGFQGAACZVHH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 374.63

Molecular Weight (Monoisotopic): 374.1205

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. Fernandes GFS, Denny WA, Dos Santos JL..  (2019)  Boron in drug design: Recent advances in the development of new therapeutic agents.,  179  [PMID:31288128] [10.1016/j.ejmech.2019.06.092]

Source

Source(1):

• Scientific Literature