ID: ALA2035289

Max Phase: Preclinical

Molecular Formula: C8H9BClNO3

Molecular Weight: 213.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCB(O)O)c1ccccc1Cl

Standard InChI:  InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12)

Standard InChI Key:  LXIUYRUEMMFAQV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 213.43

Molecular Weight (Monoisotopic): 213.0364

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. Zervosen A, Bouillez A, Herman A, Amoroso A, Joris B, Sauvage E, Charlier P, Luxen A..  (2012)  Synthesis and evaluation of boronic acids as inhibitors of Penicillin Binding Proteins of classes A, B and C.,  20  (12): [PMID:22579615] [10.1016/j.bmc.2012.04.018]

Source

Source(1):

• Scientific Literature