ID: ALA2035296

Max Phase: Preclinical

Molecular Formula: C8H10BNO3

Molecular Weight: 178.98

Molecule Type: Small molecule

Representations

Synonyms (1): Benzamidomethylboronic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(NCB(O)O)c1ccccc1

Standard InChI:  InChI=1S/C8H10BNO3/c11-8(10-6-9(12)13)7-4-2-1-3-5-7/h1-5,12-13H,6H2,(H,10,11)

Standard InChI Key:  WMIKIKOIDGVEQQ-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: 178.98

Molecular Weight (Monoisotopic): 179.0754

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