ID: ALA81556

Max Phase: Preclinical

Molecular Formula: C12H11BO

Molecular Weight: 182.03

Molecule Type: Small molecule

Representations

Synonyms (1): Diphenyl Borinic acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  OB(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C12H11BO/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H

Standard InChI Key:  VIGVRXYWWFPORY-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: 182.03

Molecular Weight (Monoisotopic): 182.0903

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. Steiner SJ, Bien JT, Smith BD.  (1994)  Diphenylborinic acid is a strong inhibitor of serine proteases,  4  (20): [10.1016/S0960-894X(01)80401-7]

2. Weston GS, Blázquez J, Baquero F, Shoichet BK..  (1998)  Structure-based enhancement of boronic acid-based inhibitors of AmpC beta-lactamase.,  41  (23): [PMID:9804697] [10.1021/jm980343w]

3. Hofer A, Kovacs G, Zappatini A, Leuenberger M, Hediger MA, Lochner M..  (2013)  Design, synthesis and pharmacological characterization of analogs of 2-aminoethyl diphenylborinate (2-APB), a known store-operated calcium channel blocker, for inhibition of TRPV6-mediated calcium transport.,  21  (11): [PMID:23602525] [10.1016/j.bmc.2013.03.037]

Source

Source(1):

• Scientific Literature