ID: ALA583965

Max Phase: Preclinical

Molecular Formula: C5H5BO3S

Molecular Weight: 155.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=Cc1ccc(B(O)O)s1

Standard InChI:  InChI=1S/C5H5BO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3,8-9H

Standard InChI Key:  DEQOVKFWRPOPQP-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: 155.97

Molecular Weight (Monoisotopic): 156.0052

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. Inglis SR, Zervosen A, Woon EC, Gerards T, Teller N, Fischer DS, Luxen A, Schofield CJ..  (2009)  Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors.,  52  (19): [PMID:19731939] [10.1021/jm9009718]

Source

Source(1):

• Scientific Literature